3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

HCID 2736624

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Basic information

CAS: 175205-84-2
Standard SMILES: FC(F)(F)c1ccc(-c2nc(CCl)no2)cc1
InChIKey: IOVWIIJODVBCRC-UHFFFAOYSA-N
Molecular formula: C10H6ClF3N2O
Average molar mass: 262.61 g/mol
Monoisotopic mass: 262.01207515

Names & identifiers

Preferred name: 3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
IUPAC: 3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
English name: 3-(CHLOROMETHYL)-5-[4-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOLE
Molecular formula: C10H6ClF3N2O
Molecular weight: 262.62

Names & synonyms

175205-84-23-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole3-(Chloromethyl)-5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazoleMFCD001739523-Chloromethyl-5-(4-(trifluoromethyl)phenyl)-[1,2,4]oxadiazole3-chloromethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazoleSCHEMBL282099DTXSID403714881,2,4-Oxadiazole, 3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-SBB102598AKOS005875540AS-5734

Show more names

BUTTPARK 48\08-233-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole95+%3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole, tech3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole - [AC77981]

DB-017676F0082533-chloromethyl-5-(4-trifluoromethyl-phenyl)-[1,2,4]oxadiazole3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole, AldrichCPR

Database identifiers

CAS: 175205-84-2
PubChem CID: 2736624
DTXSID: DTXSID40371488

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 48 · 48-50°C
Boiling point: 314.5 · 314.5±52.0 °C(Predicted)
Density: 1.418 · 1.418±0.06 g/cm3(Predicted)
pka: -3.24 · -3.24±0.37(Predicted)
CAS DataBase Reference: 175205 · 175205-84-2(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
Hazard Codes: C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Corrosive
HS Code: 2934999090 · 2934999090

Safety & regulation

Safety data

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501