CAS 57381-51-8 4-Chloro-2-fluorobenzonitrile (HCID 93655)

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Basic information

CAS: 57381-51-8
Standard SMILES: N#Cc1ccc(Cl)cc1F
InChIKey: JRDMGVGCATYZPW-UHFFFAOYSA-N
Molecular formula: C7H3ClFN
Average molar mass: 155.55 g/mol
Monoisotopic mass: 154.993805

Names & identifiers

Preferred name: 4-Chloro-2-fluorobenzonitrile
IUPAC: 4-chloro-2-fluorobenzonitrile
English name: 4-Chloro-2-fluorobenzonitrile
Molecular formula: C7H3ClFN
Molecular weight: 155.56

Names & synonyms

4-Chloro-2-fluorobenzonitrile57381-51-8EINECS 260-712-4DTXSID80205975RefChem:98366DTXCID10128466260-712-42-fluoro-4-chlorobenzonitrile4-chloro-2-fluoro-benzonitrileMFCD001432844-chloro-2-fluorobenzenecarbonitrileBenzonitrile, 4-chloro-2-fluoro-

Show more names

4-Chloro-2-fluorobenzonitrile97%4-Chloro-2-fluorobenzonitrile >4-Chloro-2-fluorobenzonitrile 97%4-Chloro-2-fluorobenzonitrile, 98+%2-fluoro-4-chlorophenyl-carbonitrile4-CHLORO-2-FLUOROBENZONITRILE 99.5+%4-Chloro-2-Fluorobenzonitrile 2-Fluoro-4-Chlorobenzonitrile

SCHEMBL496891SCHEMBL5842957CK2140SBB064167AKOS005063889AC-4046CS-W016250DS-1189

Database identifiers

CAS: 57381-51-8
PubChem CID: 93655
DTXSID: DTXSID80205975
EC Number: 260-712-4
Nikkaji: J331.593B

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 58 · 58-61 °C
Boiling point: 92 · 92/22mm
Density: 1.376 · 1.3760 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow to Light orange
Water Solubility: insoluble
BRN: 4231142 · 4231142
InChI: InChI=1S/C7H3ClFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey: JRDMGVGCATYZPW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C=C1F
CAS DataBase Reference: 57381 · 57381-51-8(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H302-H312-H332

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (37.5%)

Safety data

ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38-20/21/22-36/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36/37/39-26-36-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H301-H315-H319-H302-H312-H332
Precautionary statements: P261-P301+P312a-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501

Chemistry & industry

Applications

Uses4-Chloro-2-fluorobenzonitrile acts as a substrate in in situ 19F NMR titration with Au20Mn2 to verify the inner-sphere single electron transfer mechanism[1].