4-Isopropylphenylacetic acid

HCID 78230

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Basic information

CAS: 4476-28-2
Standard SMILES: CC(C)c1ccc(CC(=O)O)cc1
InChIKey: RERBQXVRXYCGLT-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 4-Isopropylphenylacetic acid
IUPAC: 2-(4-propan-2-ylphenyl)acetic acid
English name: 4-ISOPROPYLPHENYLACETIC ACID
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

4-Isopropylphenylacetic acid4476-28-2Benzeneacetic acid, 4-(1-methylethyl)-EINECS 224-755-24-(1-methylethyl)benzeneacetic acidAI3-12008DTXSID80196298RefChem:524345DTXCID90118789224-755-22-(4-Isopropylphenyl)acetic acid(4-isopropylphenyl)acetic acid

Show more names

RARECHEM AL BO 04164-Isopropylbenzeneacetic acid2-(4-propan-2-ylphenyl)acetate4-Isopropylphenylacetic acid 98%

2-(4-propan-2-ylphenyl)acetic acidp-Cymene-7-carboxylic acidMFCD000410352-[4-(Propan-2-Yl)Phenyl]Acetic Acidp-isopropylphenylacetic acid4-isopropylpheylacetic acidSCHEMBL909093(p-isopropylphenyl)acetic acid

Database identifiers

CAS: 4476-28-2
PubChem CID: 78230
DTXSID: DTXSID80196298
UNII: 537KKV5CJE
EC Number: 224-755-2
Nikkaji: J136.411A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

LogP2.85

Physicochemical properties

Melting point: 51 · 51-52°C
Boiling point: 170 · 170-174 °C(Press: 14 Torr)
Density: 1.067 · 1.067±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
pka: 1 · pK1:4.391 (25°C)
color: White to Pale Yellow
BRN: 2328756 · 2328756
CAS DataBase Reference: 4476 · 4476-28-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.