Benzyl isocyanate

CAS No. 3173-56-6

Formula: C8H7NO
Basic Info

Formula
C8H7NO
Molecular Weight
133.147
Exact Mass
133.053
LogP
1.5224
PSA
29.43
Synonyms

phenylmethyl isocyanate

Isocyanatomethyl-benzene

Benzyl-isocyanate

Isocyanic Acid Benzyl Ester

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Properties
Appearance & Physical State
CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID
Density
1.078
Boiling Point
101-104ºC (33 mmHg)
Flash Point
45ºC
Refractive Index
1.5241-1.5261
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
Storage Condition
2-8ºC
Safety Info
Safety Statements
S16-S36/37/39
WGK Germany
3
Risk Statements
R10; R23/24/25; R36/37/38
HS Code
29291090
RIDADR
UN 3080
Hazard Class
6.1
Packing Group
II
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : Predict
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
1125.8
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Reference
Andriamaharavo, N.R.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2014.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5MS
Retention index
1137.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, 30. K/min, 200. C @ 10. min; T<sub>start</sub>: 90. C
Reference
Robledo, N.Arzuffi, R.Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masasRev. Latinoamericana Quim.2004, 32, 1, 30-36.
Synthesis Route

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