4-Hydroxybenzoic acid

CAS No. 99-96-7

Formula: C7H6O3
Basic Info

4-Hydroxybenzoic acid, also known as p-hydroxybenzoic acid (PHBA), is a monohydroxybenzoic acid, a phenolic derivative of benzoic acid. It is a white crystalline solid that is slightly soluble in water and chloroform but more soluble in polar organic solvents such as alcohols and acetone. 4-Hydroxybenzoic acid is primarily known as the basis for the preparation of its esters, known as parabens, which are used as preservatives in cosmetics and some ophthalmic solutions. It is isomeric with 2-hydroxybenzoic acid, known as salicylic acid, a precursor to aspirin.

Formula
C7H6O3
Molecular Weight
138.121
Exact Mass
138.032
LogP
1.0904
PSA
57.53
Synonyms

4-Hydroxy benzoic acid

Benzoic acid, 4-hydroxy-

p-carboxyphenol

p-Hydroxybenzoic acid

papa-hydroxy-benzoic acid

4-hydroxy-benzoic acid

p-Salicylic acid

Parahydroxy Benzoic Acid

4-Carboxyphenol

Benzoic acid,p-hydroxy-

Acetylsalicylic Acid Impurity A (Aspirin Impurity A)

para-Hydroxybenzoic acid

Benzoic acid,4-hydroxy-

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Properties
Appearance & Physical State
White to beige crystalline powder
Density
1.46 g/cm3
Boiling Point
336.2ºC at 760 mmHg
Melting Point
214-217ºC
Flash Point
199ºC
Refractive Index
1.53
Water Solubility
5 g/L (20 ºC)
Stability
Stable under normal temperatures and pressures.
Storage Condition
Store in a cool, dry place. Keep container closed when not in use.
Safety Info
RTECS
DH1925000
Safety Statements
S26-S37/39
WGK Germany
1
Risk Statements
R36/37/38
HS Code
2916399090
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 90 MHz in DMSO-d6
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IR Spectrum IR : KBr disc
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Mass Spectrum Mass
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Raman Spectrum Raman : 4880 A,200 M,powder
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ESR Spectrum ESR : OXIDATION WITH CERIC SULPHATE IN H2SO4
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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(℃)
VF-5MS
Retention index
1537.7
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Reference
Tret'yakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2008.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-5 MS
Retention index
1558.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
Reference
Jerkovic, I.Hegic, G.Marijanovic, Z.Bubalo, D.Organic extractives from Mentha spp. honey and the bee-stomach: methyl syringate, vomifoliol, terpenediol I, hotrienol, and other compoundsMolecules2010, 15, 4, 2911-2924.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-5 MS
Retention index
1558.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
Reference
Jerkovic, I.Marijanovic, Z.Oak (Quercus frainetto Ten.) honeydaw honey - approach to screening of volatile organic composition and antioxidant capacity (DPPH and FRAP assay)Molecules2010, 15, 5, 3744-3756.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-5 MS
Retention index
1558.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
Reference
Jerkovic, I.Tuberso, C.I.G.Gugic, M.Bubalo, D.Composition of Sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compoundsMolecules2010, 15, 9, 6375-6385.
Normal alkane RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
1577.
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)
Reference
Alissandrakis, E.Kibaris, A.C.Tarantilis, P.A.Harizanis, P.C.Polissiou, M.Flavour compounds of Greek cotton honeyJ. Sci. Food Agric.2005, 85, 9, 1444-1452.

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