CAS 116570-12-8 | Benzoic acid, 2-(1H-tetrazol-1-yl)- | CAS Number 116570-12-8

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116570-12-8 | Benzoic acid, 2-(1H-tetrazol-1-yl)-

CAS No: 116570-12-8 Catalog No: AG000CT6 MDL No:MFCD00657953

Product Description

Catalog Number:

AG000CT6

Chemical Name:

Benzoic acid, 2-(1H-tetrazol-1-yl)-

CAS Number:

116570-12-8

Molecular Formula:

C8H6N4O2

Molecular Weight:

190.1588

MDL Number:

MFCD00657953

IUPAC Name:

2-(tetrazol-1-yl)benzoic acid

InChI:

InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-4-7(6)12-5-9-10-11-12/h1-5H,(H,13,14)

InChI Key:

BHBFPWBHORPKDU-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccccc1n1cnnn1

Properties

Complexity:

223

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

190.049g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

190.162g/mol

Monoisotopic Mass:

190.049g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

80.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
2-(1H-tetrazol-1-yl)benzoic acid.	Acta crystallographica. Section C, Crystal structure communications 20011201