3-(2H-Tetrazol-5-yl)benzaldehyde - CAS 136689-94-6

Catalog:	BB008395
Product Name:	3-(2H-Tetrazol-5-yl)benzaldehyde
CAS:	136689-94-6
Synonyms:	3-(2H-tetrazol-5-yl)benzaldehyde; 3-(2H-tetrazol-5-yl)benzaldehyde

Technical Data

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Computed Properties

IUPAC Name:	3-(2H-tetrazol-5-yl)benzaldehyde
Description:	3-(2H-Tetrazol-5-yl)benzaldehyde (CAS# 136689-94-6) is a useful research chemical.
Molecular Weight:	174.16
Molecular Formula:	C8H6N4O
Canonical SMILES:	C1=CC(=CC(=C1)C=O)C2=NNN=N2
InChI:	InChI=1S/C8H6N4O/c13-5-6-2-1-3-7(4-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChI Key:	GWZICMAGCVWLAY-UHFFFAOYSA-N
MDL:	MFCD18064602
LogP:	0.67920

Publication Number	Title	Priority Date
CA-3056970-A1	2-methyl-quinazolines	20170321
EP-3601267-A1	2-methyl-quinazolines	20170321
WO-2018172250-A1	2-methyl-quinazolines	20170321
US-2015266882-A1	Pyrazolo[4,3-d]pyrimidines as kinase inhibitors	20121019
US-9637491-B2	Pyrazolo[4,3-D]pyrimidines as kinase inhibitors	20121019

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	187
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.05416083
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.05416083
Rotatable Bond Count:	2
Topological Polar Surface Area:	71.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6