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1821-12-1

Basic Information
CAS No.: 1821-12-1
Name: 4-Phenylbutyric acid
Molecular Structure:
Molecular Structure of 1821-12-1 (4-Phenylbutyric acid)
Formula: C10H12O2
Molecular Weight: 164.20
Synonyms: Butyricacid, 4-phenyl- (8CI);Butyric acid, g-phenyl- (3CI);4-Phenyl-n-butyric acid;Benzenebutanoic acid;Benzenebutyric acid;NSC 295;g-Phenylbutanoic acid;g-Phenylbutyric acid;w-Phenylbutanoic acid;
EINECS: 217-341-8
Density: 1.095 g/cm3
Melting Point: 49-51 °C(lit.)
Boiling Point: 290.7 °C at 760 mmHg
Flash Point: 187.9 °C
Solubility: water: 5.3 g/L at 40 °C
Appearance: white to slightly yellowish crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-36-26
Transport Information:
PSA: 37.30000
LogP: 2.09390
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Chemistry

Molecule structure of 4-Phenylbutyric acid (CAS NO.1821-12-1):

IUPAC Name: 4-Phenylbutanoic acid 
Molecular Weight: 164.20108 g/mol
Molecular Formula: C10H12O2 
Melting Point: 49-51 °C(lit.)
Index of Refraction: 1.534
Molar Refractivity: 46.63 cm3
Molar Volume: 149.8 cm3
Surface Tension: 43.6 dyne/cm
Density: 1.095 g/cm3
Flash Point: 187.9 °C
Enthalpy of Vaporization: 55.99 kJ/mol
Boiling Point: 290.7 °C at 760 mmHg
Vapour Pressure: 0.000934 mmHg at 25 °C 
Water Solubility: 5.3 g/L at 40 °C
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 164.08373
MonoIsotopic Mass: 164.08373
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)O
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
EINECS: 217-341-8
Product Categories: Pharmaceutical Raw Materials;Organic acids;C10;Carbonyl Compounds;Carboxylic Acids

Uses

 4-Phenylbutyric acid (CAS NO.1821-12-1) is used for the synthesis of dyes. It is also used as the intermediate of drug synthesis.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900

Specification

 4-Phenylbutyric acid (CAS NO.1821-12-1) is also named as 1-Phenylbutyric acid ; 4-Phenylbutyric acid ; AI3-12065 ; Benzenebutyric acid ; NSC 295 ; gamma-Phenylbutyric acid ; omega-Phenylbutanoic acid . 4-Phenylbutyric acid (CAS NO.1821-12-1) is white to slightly yellowish crystalline powder.