4-(5-Methyl-tetrazol-1-yl)-benzoic acid - CAS 64170-57-6

Catalog:	BB042995
Product Name:	4-(5-Methyl-tetrazol-1-yl)-benzoic acid
CAS:	64170-57-6
Synonyms:	4-(5-Methyl-1H-tetrazol-1-yl)benzoic acid; 4-(5-Methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-(5-methyltetrazol-1-yl)benzoic acid
Description:	4-(5-Methyl-tetrazol-1-yl)-benzoic acid (CAS# 64170-57-6 ) is a useful research chemical.
Molecular Weight:	204.19
Molecular Formula:	C9H8N4O2
Canonical SMILES:	CC1=NN=NN1C2=CC=C(C=C2)C(=O)O
InChI:	InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)
InChI Key:	LKOPFDHSPOYDJO-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.06472551
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.06472551
Rotatable Bond Count:	2
Topological Polar Surface Area:	80.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2