90-27-7

Name 2-Phenylbutyric acid
CAS 90-27-7
EINECS(EC#) 201-982-5
Molecular Formula C10H12O2
MDL Number MFCD00002667
Molecular Weight 164.2
MOL File 90-27-7.mol
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Chemical Properties

Appearance WHITE TO YELLOWISH ADHERING CRYSTALS
Melting point  39-42 °C (lit.)
Boiling point  270-272 °C (lit.)
density  0,62 g/cm3
refractive index  1.5150
Fp  >230 °F
storage temp.  Sealed in dry,Room Temperature
solubility  Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form  Solid
pka 4.34±0.10(Predicted)
color  White adhering crystalline powder
Optical Rotation 3.1976°(C=1.0039g/100ml CHCL3)
Water Solubility  insoluble
Detection Methods HPLC,NMR
BRN  509876
InChI 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKey OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES CCC(C(O)=O)c1ccccc1
CAS DataBase Reference 90-27-7(CAS DataBase Reference)
NIST Chemistry Reference Benzeneacetic acid, «alpha»-ethyl-(90-27-7)
EPA Substance Registry System 90-27-7(EPA Substance)
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Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H302
Precautionary statements  P264-P270-P301+P312-P501
Hazard Codes  Xn
Risk Statements 
R22:Harmful if swallowed.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
Safety Statements 
S22:Do not breathe dust .
S36:Wear suitable protective clothing .
WGK Germany  3
RTECS  ET5957500
TSCA  Yes
REACH Registrations Active
HS Code  29163900
Storage Class 11 - Combustible Solids
Hazard Classifications Acute Tox. 4 Oral
Toxicity
LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61

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Material Safety Data Sheet(MSDS)

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