benzyl chloride

CAS No. 100-44-7

Formula: C7H7Cl
Basic Info

Benzyl chloride, or α-chlorotoluene, is an organic compound with the formula C6H5CH2Cl. This colourless liquid is a reactive organochlorine compound that is a widely used chemical building block.

Formula
C7H7Cl
Molecular Weight
126.583
Exact Mass
126.024
LogP
2.4254
PSA
0
Synonyms

Benzyl chloride

α-Chlorotoluene

phenylmethyl chloride

Benzene, (chloromethyl)-

(Chloromethyl)benzene

Tolyl chloride

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Properties
Appearance & Physical State
colorless liquid
Density
1.1
Boiling Point
179ºC
Melting Point
-39ºC
Flash Point
67ºC
Refractive Index
1.537-1.539
Water Solubility
0.3 g/L (20 ºC)
Stability
Unstable - inhibitors such as propylene oxide or trimethylamine are usually added to prevent polymerization. Combustible. Incompatible with strong oxidizing agents, water, acids, most common metals, dimethyl sulfoxide. Above flash point vapour-air mixtures
Storage Condition
0-6ºC
Vapor Density
4.36 (vs air)
Vapor Pressure
10.3 mm Hg ( 60 °C)
Safety Info
RTECS
XS8925000
Safety Statements
S45-S53
WGK Germany
3
Risk Statements
R22; R23; R37/38; R41; R45; R48/22
HS Code
2903999090
RIDADR
UN 1738
Hazard Class
6.1
Packing Group
II
Caution Statement
P201; P260; P280; P304 + P340 + P310; P305 + P351 + P338 + P310
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : CCl4 solution
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Mass Spectrum Mass spectrum (electron ionization)
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Raman Spectrum Raman : 4880 A,200 M,liquid
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ESR Spectrum ESR : REACTION WITH NA AT 77K
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UV Spectrum UV/Visible spectrum
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
1015.
Temperature Control
150.
Method
isothermal
Comments
Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
Reference
Tiess, D.Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe1984, 33, 6-9.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
977.9
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He, 3. K/min; T<sub>start</sub>: 40. C; T<sub>end</sub>: 325. C
Reference
Sun, G.Stremple, P.Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
1023.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/1. μm, He, 2.5 K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 200. C
Reference
Dallüge, J.van Stee, L.L.P.Xu, X.Williams, J.Beens, J.Vreuls, R.J.J.Brinkman, U.A.Th.Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smokeJ. Chromatogr. A2002, 974, 1-2, 169-184.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
OV-1
Retention index
985.6
Temperature Control
Method
temperature ramp
Comments
8. K/min; T<sub>start</sub>: 35. C; T<sub>end</sub>: 300. C
Reference
Gautzsch, R.Zinn, P.Use of incremental models to estimate the retention indexes of aromatic compoundsChromatographia1996, 43, 3/4, 163-176.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-1
Retention index
1002.
Temperature Control
Method
temperature ramp
Comments
30. m/0.32 mm/0.25 μm, N2, 60. C @ 2. min, 8. K/min; T<sub>end</sub>: 200. C
Reference
Gandhe, B.R.Malhotra, R.C.Gutch, P.K.Gas chromatographic retention indices of tear gases on capillary columnsJ. Chromatogr.1989, 479, 165-169.
Toxicity
OTHER MULTIPLE DOSE TOXICITY DATA
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Type of Test
TDLo - Lowest published toxic dose
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
4836 mg/kg/26W-I
Toxic Effects
Cardiac--other changes<br>Gastrointestinal--necrotic changes<br>Related to Chronic Data--death
Reference
JNCI, Journal of the National Cancer Institute. (Washington, DC) V.61-79, 1978-87. For publisher information, see JNCIEQ. Volume(issue)/page/year: 76,1231,1986
OTHER MULTIPLE DOSE TOXICITY DATA
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Type of Test
TDLo - Lowest published toxic dose
Exposure Route
Oral
Species Observed
Rodent - mouse
Dose/Duration
7800 mg/kg/26W-I
Toxic Effects
Liver--other changes
Reference
JNCI, Journal of the National Cancer Institute. (Washington, DC) V.61-79, 1978-87. For publisher information, see JNCIEQ. Volume(issue)/page/year: 76,1231,1986
OTHER MULTIPLE DOSE TOXICITY DATA
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Type of Test
TCLo - Lowest published toxic concentration
Exposure Route
Inhalation
Species Observed
Rodent - mouse
Dose/Duration
46 ppm/6H/14D-I
Toxic Effects
Sense Organs and Special Senses (Olfaction)--effect, not otherwise specified
Reference
JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 15,207,1995

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