1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)

HCID 76820

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Basic information

CAS: 3312-04-7
Standard SMILES: Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1
InChIKey: UXXLTPGCINZEFM-UHFFFAOYSA-N
Molecular formula: C16H15ClF2
Average molar mass: 280.74 g/mol
Monoisotopic mass: 280.0830346

Names & identifiers

Preferred name: 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)
IUPAC: 1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene
English name: 1,1'-(4-CHLOROBUTYLIDENE)BIS(4-FLUOROBENZENE)
Molecular formula: C16H15ClF2
Molecular weight: 280.74

Names & synonyms

3312-04-71,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)TMIFRY8XAGEINECS 221-998-6DTXSID901867811,1'-(4-chlorobutylidene)bis[4-fluorobenzene]Benzene, 1,1'-(4-chlorobutylidene)bis[4-fluoro-BENZENE, 1,1'-(4-CHLOROBUTYLIDENE)BIS(4-FLUORO-RefChem:409070DTXCID30109272221-998-61-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene

Show more names

RMA-625Tech.90%TMIFRY8XAG,TMIFRY-8XAGTMIFRY8XAG, 10 mM in DMSO4,4-Bis(4-fluorophenyl)butyl chloride.1-chloro-4,4-bis(4-fluorophenyl)butane4,4-Bis(4-fluorophenyl)-1-chlorobutane

4,4'-(4-chlorobutane-1,1-diyl)bis(fluorobenzene)MFCD000447231,1'-(4-chlorobutane-1,1-diyl)bis(4-fluorobenzene)UNII-TMIFRY8XAG1,1-bis(4-fluorophenyl)-4-chlorobutaneC16H15ClF2SCHEMBL3188161,1-(4-CHLOROBUTYLIDENE)BIS(4-FLUOROBENZENE)

Database identifiers

CAS: 3312-04-7
PubChem CID: 76820
DTXSID: DTXSID90186781
UNII: TMIFRY8XAG
EC Number: 221-998-6
Nikkaji: J205.392F

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 221

Physicochemical properties

Boiling point: 128 °C · 128 °C (0.1 mmHg)
Density: 1.2 · 1.2
vapor pressure: 0.01 Pa · 0.01Pa at 25℃
refractive index: 1.541 · 1.541-1.545
Flash point: 187 °C · 187 °C
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Clear Colorless
Water Solubility: 181.3 μg/L · 181.3μg/L at 25℃
LogP: 5.79 at · 5.79 at 25℃
CAS DataBase Reference: 3312 · 3312-04-7
FDA UNII: 8 XAG · TMIFRY8XAG
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 29036990 · 29036990
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.