CAS 168893-31-0 5-(3-chlorophenyl)-4H-1,2,4-triazol-3-amine (HCID 178508290)

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Basic information

CAS: 168893-31-0
Standard SMILES: Nc1nc(-c2cccc(Cl)c2)n[nH]1
InChIKey: HDGWVCJSAKDJRW-UHFFFAOYSA-N
Molecular formula: C8H7ClN4
Average molar mass: 194.62 g/mol
Monoisotopic mass: 194.0359239

Names & identifiers

Preferred name: 5-(3-chlorophenyl)-4H-1,2,4-triazol-3-amine
IUPAC: 5-(3-chlorophenyl)-1H-1,2,4-triazol-3-amine
English name: 3-(3-chlorophenyl)-1H-1,2,4-triazol-5-amine
Molecular formula: C8H7ClN4
Molecular weight: 194.62

Names & synonyms

5-(3-chlorophenyl)-4H-1,2,4-triazol-3-amine168893-31-0RefChem:529863871-940-45-(3-chlorophenyl)-1H-1,2,4-triazol-3-amine3-(3-chlorophenyl)-1H-1,2,4-triazol-5-amine3-(3-chlorophenyl)-1H-1,2,4-triazole-5-ylamineSCHEMBL8729497SCHEMBL15658895TGA89331MFCD05182336SBB019270

Show more names

5-Amino-3-(3-chlorophenyl)-1H-1,2,4-triazole1H-1,2,4-Triazol-5-amine, 3-(3-chlorophenyl)-

STK727374AKOS000151662AKOS002675271SY179688DB-193254ST4147501CS-0250013EN300-48626

Database identifiers

CAS: 168893-31-0
PubChem CID: 3800846

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Boiling point: 452.5 · 452.5±47.0 °C(Predicted)
Density: 1.455 · 1.455±0.06 g/cm3(Predicted)
pka: 10.24 · 10.24±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): 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]

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 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501