CAS 826-55-1 2-Phenylisobutyric acid (HCID 13222)

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Basic information

CAS: 826-55-1
Standard SMILES: CC(C)(C(=O)O)c1ccccc1
InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 2-Phenylisobutyric acid
IUPAC: 2-methyl-2-phenylpropanoic acid
English name: 2-Phenylisobutyric acid
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

2-methyl-2-phenylpropanoic acid2-Phenylisobutyric acidalpha,alpha-DIMETHYLPHENYLACETIC ACIDDR8HUH2GYKUNII-DR8HUH2GYKbenzeneacetic acid, alpha,alpha-dimethyl-Hydratropic acid, .alpha.-methyl-2-phenyl-2-methylpropionic acidEINECS 212-556-3alpha,alpha-dimethylbenzeneacetic acidNSC-28952NSC-29095

Show more names

2-METHYL-2-PHENYLPROPIONIC ACIDTH 4161NSC 29095α, α-diMethyl acidRARECHEM AL BO 1659Phenylisobutyric Aci2- phenylisobutyrate2-Phenylisobutyrsure

.alpha.,.alpha.-Dimethylphenylacetic acid2,2-DIMETHYL-2-PHENYLACETIC ACID.alpha.,.alpha.-Dimethylbenzeneacetic acidYYEROYLAYAVZNW-UHFFFAOYSA-Benzeneacetic acid, .alpha.,.alpha.-dimethyl-DTXSID90231907EC 212-556-3NSC 28952

Database identifiers

CAS: 826-55-1
PubChem CID: 13222
DTXSID: DTXSID90231907
UNII: DR8HUH2GYK
EC Number: 212-556-3
Nikkaji: J195.083E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 80 · 80-82°C
Boiling point: 146.5 °C · 146.5°C
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
Flash point: 146.5 °C · 146.5°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 4.39 · 4.39±0.10(Predicted)
form: Crystalline
color: White
Water Solubility: Insoluble in water.
InChI: InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(C)(C)C(=O)O
LogP: 2.3 at · 2.3 at 20℃
CAS DataBase Reference: 826 · 826-55-1(CAS DataBase Reference)
FDA UNII: 8 HUH2GYK · DR8HUH2GYK

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 5.3% (1 of 19) of reports.

Warning

H315 (94.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 19 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6777

Hazard Classes and CategoriesSkin Irrit. 2 (94.7%)

Safety data

wgk: WGK 1
hs_code: 2916399090
risk_code: 36/37/38-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313