Cefamandole Impurity 22

CAT: 1596-AR-C06474-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C06474-01Size:10 Units

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CAS Number

80543-51-7

Molecular Formula

C9H7ClO3

Molecular Weight

198.60

API Name

Cefamandole

Chemical Information

Cefamandole Impurity N2

CAS Number	80543-51-7
PubChem CID	40488243
IUPAC Name	[(1S)-2-chloro-2-oxo-1-phenylethyl] formate
Molecular Formula	C9H7ClO3
Molecular Weight	198.60
XLogP	2.4
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	187

SMILES

C1=CC=C(C=C1)[C@@H](C(=O)Cl)OC=O

InChI

InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m0/s1

InChIKey

ZNLABNPTWSKGDX-QMMMGPOBSA-N

Chemical Structure

2D Structure

CAS: 80543-51-7

CID: 40488243

Formula: C9H7ClO3

MW: 198.60

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.60
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	198.0083718
Monoisotopic Mass	198.0083718
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes