2-(4-Chlorphenyl)-3-methylbuttersure

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

HCID 16197CAS 2012-74-0

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Grundinformationen

Standard-SMILES: CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIKey: VTJMSIIXXKNIDJ-UHFFFAOYSA-N
Summenformel: C11H13ClO2
Durchschnittliche Molmasse: 212,67 g/mol
Monoisotopische Masse: 212,06040734

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
IUPAC: 2-(4-chlorophenyl)-3-methylbutanoic acid
Lokaler Name: 2-(4-Chlorphenyl)-3-methylbuttersure
Englischer Name: 2-(4-Chlorophenyl)-3-methylbutyric acid
Summenformel: C11H13ClO2
Molmasse: 212.67

Namen und Synonyme

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

Weitere Namen anzeigen

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)

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 195

Experimentelle und physikochemische Eigenschaften

LogP3.38

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-91 °C(lit.)
Siedepunkt: 318.7 · 318.7±17.0 °C(Predicted)
Dichte: 1.184 · 1.184±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (slightly), DMSO (Slightly)
Aggregatzustand: powder to crystal
pka: 4.13 · 4.13±0.10(Predicted)
Farbe: White to Orange to Green
InChI: 1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
InChIKey: VTJMSIIXXKNIDJ-UHFFFAOYSA-N
SMILES: CC(C)C(C(O)=O)c1ccc(Cl)cc1
CAS Datenbank: 2012 · 2012-74-0(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)- (2012-74-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2916399090
RTECS-Nr.: ES8450000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden2-(4-Chlorophenyl)-3-methylbutanoic Acid can be used for the multi-residue analysis of organic pollutants in hair and urine for matrices composition.