1-(Hydroxymethyl)benzotriazole - CAS 28539-02-8

Catalog:	BB019872
Product Name:	1-(Hydroxymethyl)benzotriazole
CAS:	28539-02-8
Synonyms:	1-benzotriazolylmethanol; benzotriazol-1-ylmethanol

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Computed Properties

IUPAC Name:	benzotriazol-1-ylmethanol
Description:	1-(Hydroxymethyl)benzotriazole (CAS# 28539-02-8) is a useful research chemical.
Molecular Weight:	149.15
Molecular Formula:	C7H7N3O
Canonical SMILES:	C1=CC=C2C(=C1)N=NN2CO
InChI:	InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2
InChI Key:	MXJIHEXYGRXHGP-UHFFFAOYSA-N
Boiling Point:	340.2 °C at 760 mmHg
Density:	1.41 g/cm³
Appearance:	Solid
MDL:	MFCD00179118
LogP:	0.38110

Publication Number	Title	Priority Date
CN-113046153-A	Biodegradable composite lubricating oil and preparation process thereof	20210305
CN-112159699-A	Efficient water-soluble magnetic shoe release agent and preparation method thereof	20200828
CN-112159703-A	Environment-friendly water-soluble door closer lubricant and preparation method thereof	20200828
CN-111548432-A	Method for preparing dechlorination agent by graft reaction of chitosan oligosaccharide and benzotriazole compound and prepared dechlorination agent	20200513
WO-2021198283-A1	Inhibitors of antigen presentation by hla-dr	20200331

PMID	Publication Date	Title	Journal
21589469	20101113	1-Chloro-methyl-1H-1,2,3-benzotriazole	Acta crystallographica. Section E, Structure reports online
15252673	20040407	A centred, elongated 'ferric tetrahedron' with an S= 15/2 spin ground state	Dalton transactions (Cambridge, England : 2003)

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	149.058911855
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	149.058911855
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6