2-[(1,2,4-Triazol-1-yl)methyl]aniline - CAS 127988-21-0

Catalog:	BB006851
Product Name:	2-[(1,2,4-Triazol-1-yl)methyl]aniline
CAS:	127988-21-0
Synonyms:	2-(1,2,4-triazol-1-ylmethyl)aniline; 2-(1,2,4-triazol-1-ylmethyl)aniline

Technical Data

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Computed Properties

IUPAC Name:	2-(1,2,4-triazol-1-ylmethyl)aniline
Description:	2-[(1,2,4-Triazol-1-yl)methyl]aniline (CAS# 127988-21-0) is a useful research chemical.
Molecular Weight:	174.20
Molecular Formula:	C9H10N4
Canonical SMILES:	C1=CC=C(C(=C1)CN2C=NC=N2)N
InChI:	InChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChI Key:	CBGQHZNXHUCAGE-UHFFFAOYSA-N
Boiling Point:	402.5 °C at 760 mmHg
Density:	1.26 g/cm³
MDL:	MFCD09025845
LogP:	1.48980

Publication Number	Title	Priority Date
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
US-2017320870-A1	Compounds	20090319
JP-3472300-B2	Method for producing indole derivatives containing a 1,2,4-triazol-1-yl substituent	19920722

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.090546336
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.090546336
Rotatable Bond Count:	2
Topological Polar Surface Area:	56.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2