Benzeneacetic acid,4-chloro-a-hydroxy-, (aS)- CAS NO.76496-63-4

Keyuan Chemical Co., Ltd. specialized in the production for pigments, pharmaceuticals and other fine chemical intermediates, is one of Medium-sized chemical enterprises which integrates research, development and production. Its main products are including L-Serine (CAS NO.: 56-45-1) and so on.

1. Introduction of Benzeneacetic acid,4-chloro-a-hydroxy-, (aS)-

The Benzeneacetic acid,4-chloro-a-hydroxy-, (aS)-, with its CAS NO 76496-63-4, is a kind of White crystalline powder. It has synonyms of Benzeneaceticacid, 4-chloro-a-hydroxy-,(S)-; (+)-4-Chloro-a-hydroxybenzeneacetic acid; (+)-4-Chloromandelic acid;(+)-p-Chloromandelic acid; (S)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid;(S)-4-Chloromandelic acid; (S)-p-Chloromandelic acid and L-4-Chloromandelic acid.

2. Properties of Benzeneacetic acid,4-chloro-a-hydroxy-, (aS)-

Molecular Weight 186.59238 [g/mol]
Molecular Formula C8H7ClO3
XLogP3 1.2
H-Bond Donor 2
H-Bond Acceptor 3
Rotatable Bond Count 2
Exact Mass 186.008372
MonoIsotopic Mass 186.008372
Topological Polar Surface Area 57.5
Heavy Atom Count 12
Complexity 164 
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 3
Feature 3D Donor Count 1
Feature 3D Anion Count 1
Feature 3D Ring Count 1
Effective Rotor Count 2
Conformer Sampling RMSD 0.6
CID Conformer Count 4

3. Strucdture descriptors of Benzeneacetic acid,4-chloro-a-hydroxy-, (aS)-

IUPAC Name: (2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid

InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,
12)/t7-/m0/s1

InChIKey: BWSFWXSSALIZAU-ZETCQYMHSA-N

Canonical SMILES : C1=CC(=CC=C1C(C(=O)O)O)ClIsomeric SMILES: C1=CC(=CC=C1[C@@H](C(=O)O)O)Cl