(alphaS)-4-Chloro-alpha-(1-methylethyl)benzeneacetic acid

HCID 854132CAS 55332-38-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)[C@H](C(=O)O)c1ccc(Cl)cc1
InChIKey
VTJMSIIXXKNIDJ-JTQLQIEISA-N
Molecular formula
C11H13ClO2
Average molar mass
212.67 g/mol
Monoisotopic mass
212.0604073

Names & identifiers

Preferred name
(alphaS)-4-Chloro-alpha-(1-methylethyl)benzeneacetic acid
IUPAC
(2S)-2-(4-chlorophenyl)-3-methylbutanoic acid
English name
ESFENVALERATE FREE ACID METABOLITE
Molecular formula
C11H13ClO2
Molecular weight
212.67

Names & synonyms

55332-38-2RefChem:1050796(alphaS)-4-Chloro-alpha-(1-methylethyl)benzeneacetic acid(S)-2-(4-Chlorophenyl)-3-methylbutanoic acid(2S)-2-(4-chlorophenyl)-3-methylbutanoic acidMFCD04112625Benzeneacetic acid, 4-chloro-a-(1-methylethyl)-, (aS)-(S)-2-(4-CHLORO-PHENYL)-3-METHYL-BUTYRIC ACID(S)-2-(4-chlorophenyl)isovaleric acidESFENVALERATE FREE ACID METABOLITES-2-(4-chlorophenyl)-3-methylbutyricacid(S)-2-(4-Chlorophenyl)-3-methylbutanoicacid
Show more names
(S)-2-(4-Chlorophenyl)-3-methylbutanoicaciBenzeneacetic acid, 4-chloro-α-(1-methylethyl)-, (αS)-Esfenvalerate free acid metabolite, 10 μg /μL in cyclohexaneBenzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, (alphaS)-
SCHEMBL1405698DTXSID90357550VTJMSIIXXKNIDJ-JTQLQIEISA-NFCA33238Esfenvalerate Metabolite SD 44064AKOS015841544AKOS015890779CS-W000549

Database identifiers

CAS
55332-38-2
PubChem CID
854132
DTXSID
DTXSID90357550
Nikkaji
J254.263C

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

Physicochemical properties

Melting point
89 · 89-91 °C
Boiling point
318.7 · 318.7±17.0 °C(Predicted)
Density
1.184 · 1.184±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid

Safety & regulation

Safety data

hs_code
2916399090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Applications

UsesS-2-(4-chlorophenyl)-3-methylbutyric acid is an intermediate of S-fenvalerate (also known as S,S-fenvalerate, esfenvalerate), which can be used in related chemical in experimental research.

Upstream & downstream products

Downstream products

Suppliers50 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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