CAS 1642-81-5 | Benzoic acid, 4-(chloromethyl)- | CAS Number 1642-81-5

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1642-81-5 | Benzoic acid, 4-(chloromethyl)-

CAS No: 1642-81-5 Catalog No: AG001UPS MDL No:MFCD00002568

Product Description

Catalog Number:

AG001UPS

Chemical Name:

Benzoic acid, 4-(chloromethyl)-

CAS Number:

1642-81-5

Molecular Formula:

C8H7ClO2

Molecular Weight:

170.5930

MDL Number:

MFCD00002568

IUPAC Name:

4-(chloromethyl)benzoic acid

InChI:

InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

InChI Key:

OITNBJHJJGMFBN-UHFFFAOYSA-N

SMILES:

ClCc1ccc(cc1)C(=O)O

EC Number:

216-697-1

NSC Number:

123935

Properties

Complexity:

139

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

170.013g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

170.592g/mol

Monoisotopic Mass:

170.013g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Design, synthesis, and discovery of stilbene derivatives based on lithospermic acid B as potent protein tyrosine phosphatase 1B inhibitors.	Bioorganic & medicinal chemistry letters 20070815
The methoxycarbonylation of aryl chlorides catalysed by palladium complexes of bis(di-tert-butylphosphinomethyl)benzene.	Dalton transactions (Cambridge, England : 2003) 20050521