CAS 10421-85-9 | 2-Chloromandelic acid | CAS Number 10421-85-9

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10421-85-9 | 2-Chloromandelic acid

CAS No: 10421-85-9 Catalog No: AG003H2L MDL No:MFCD00084962

Product Description

Catalog Number:

AG003H2L

Chemical Name:

2-Chloromandelic acid

CAS Number:

10421-85-9

Molecular Formula:

C8H7ClO3

Molecular Weight:

186.5924

MDL Number:

MFCD00084962

IUPAC Name:

2-(2-chlorophenyl)-2-hydroxyacetic acid

InChI:

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

InChI Key:

RWOLDZZTBNYTMS-UHFFFAOYSA-N

SMILES:

OC(=O)C(c1ccccc1Cl)O

EC Number:

233-900-9

NSC Number:

31401

Properties

Complexity:

172

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

186.008g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

186.591g/mol

Monoisotopic Mass:

186.008g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

57.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Efficient production of (R)-o-chloromandelic acid by deracemization of o-chloromandelonitrile with a new nitrilase mined from Labrenzia aggregata.	Applied microbiology and biotechnology 20120701
Resolution of 2-chloromandelic acid with (R)-(+)-N-benzyl-1-phenylethylamine: chiral discrimination mechanism.	Chirality 20120501
The isolation of a metastable conglomerate using a combined computational and controlled crystallization approach.	Chemical communications (Cambridge, England) 20120214
Identification and characterization of solid-state nature of 2-chloromandelic acid.	Journal of pharmaceutical sciences 20090501
Preparation of (R)-(-)-mandelic acid and its derivatives from racemates by enantioselective degradation with a newly isolated bacterial strain Alcaligenes sp. ECU0401.	Bioprocess and biosystems engineering 20080801