Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-

HCID 16197
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Basic information

CAS
2012-74-0
Standard SMILES
CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIKey
VTJMSIIXXKNIDJ-UHFFFAOYSA-N
Molecular formula
C11H13ClO2
Average molar mass
212.67 g/mol
Monoisotopic mass
212.06040734

Overview

2-(4-chlorophenyl)-3-methylbutyric acid is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It is functionally related to an isovaleric acid.

Names & identifiers

Preferred name
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
IUPAC
2-(4-chlorophenyl)-3-methylbutanoic acid
English name
2-(4-Chlorophenyl)-3-methylbutyric acid
Molecular formula
C11H13ClO2
Molecular weight
212.67

Names & synonyms

2012-74-02-(4-Chlorophenyl)-3-methylbutanoic acid2-(4-Chlorophenyl)-3-methylbutyric acid2-(p-Chlorophenyl)-3-methylbutyric acidalpha-Isopropyl-p-chlorophenylacetic acidEINECS 217-934-1Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-BUTYRIC ACID, 2-(p-CHLOROPHENYL)-3-METHYL-Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-CHEBI:39345DTXSID00883537RefChem:562866
Show more names
Zinc00403986Zinc00403987TIMTEC-BB SBB008321PARA-CHLOROPHENYLISOVALERICACIDFENVALERATE FREE ACID METABOLITE2-(4-Chlorophenyl)-isovaleric acid2-(p-Chlorophenyl)-isovaleric acid
DTXCID60893793217-934-1alpha-isopropyl-4-chlorophenylacetic acid2-(4-Chloro-phenyl)-3-methyl-butyric acid(RS)-Fenvaleric acid2-(4-Chloro-phenyl)-3-methylbutyric acidMFCD00037763Fenvalerate (free acid)

Database identifiers

CAS
2012-74-0
PubChem CID
16197
DTXSID
DTXSID00883537
ChEMBL
CHEMBL593203
ChEBI
CHEBI:39345
EC Number
217-934-1
Nikkaji
J38.920J

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
14

Experimental & physicochemical properties

LogP3.38

Physicochemical properties

Melting point
87 · 87-91 °C(lit.)
Boiling point
318.7 · 318.7±17.0 °C(Predicted)
Density
1.184 · 1.184±0.06 g/cm3(Predicted)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (slightly), DMSO (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
ES8450000
hs_code
2916399090
risk_code
36/37/38

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)-: INACTIVE

Applications

Uses2-(4-Chlorophenyl)-3-methylbutanoic Acid can be used for the multi-residue analysis of organic pollutants in hair and urine for matrices composition.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position.

Related reactions

33 records
New reaction record

Compound notes

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