CAS 86386-75-6 2,4-difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride (HCID 13059699)

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Basic information

CAS: 86386-75-6
Standard SMILES: Cl.O=C(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PYSWMBQNJXRJJR-UHFFFAOYSA-N
Molecular formula: C10H8ClF2N3O
Average molar mass: 259.64 g/mol
Monoisotopic mass: 259.032396

Names & identifiers

Preferred name: 2,4-difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride
IUPAC: 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride
English name: 2,4''-Difluor-2-(1H-1,2,4-triazool-1-yl)acetofenonhydrochloride
Molecular formula: C10H8ClF2N3O
Molecular weight: 259.64

Names & synonyms

86386-75-62,4-Difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone hydrochlorideEC 412-390-3RefChem:443564412-390-31-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-Ethanone monohydrochloride5E4T4ELC2XSCHEMBL9862424DTXSID2013350461-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone hydrochloride2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)-acetophenone hydrochloride2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride

Show more names

2,4''-Difluor-2-(1H-1,2,4-triazool-1-yl)acetofenonhydrochloride2,4-difluoro-α-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone hydrochloride (1:1)1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one--hydrogen chloride (1/1)Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-, hydrochloride (1:1)

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 47.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 264

Physicochemical properties

Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H317-H318
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310
Hazard Codes: Xn
Risk Statements: 22 · 22-41-43
Safety Statements: 22 · 22-26-36/37/39
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationREACH registered substance: 2,4-difluoro-α-(1H-1,2,4-triazol-1-yl)acetophenone hydrochloride (EC: 412-390-3)

Hazard Classes and Categories · 3 items

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

Safety data

risk_code: 22-41-43
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
Hazard statements: H302-H317-H318
REACH Registrations: Inactive
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310