CAS 57381-34-7 5-Chloro-2-fluorobenzonitrile (HCID 93653)

Names & identifiers

Preferred name: 5-Chloro-2-fluorobenzonitrile
IUPAC: 5-chloro-2-fluorobenzonitrile
English name: 5-Chloro-2-fluorobenzonitirle
Molecular formula: C7H3ClFN
Molecular weight: 155.56

Names & synonyms

5-Chloro-2-fluorobenzonitrile57381-34-72-Fluoro-5-chlorobenzonitrileBenzonitrile, 5-chloro-2-fluoro-8U2ML7JC3GDTXSID60205973EINECS 260-710-3RefChem:102303DTXCID90128464260-710-35-chloro-2-fluorobenzonitirleMFCD01631434

Show more names

BUTTPARK 45\01-095-CHLORO-2-FLUORO2-fluoro-chlorobenzonitrile5-CHLORO-2-FLUOROCYANOBENZENE5-fluoro-2-fluorobenzonitrile

3-CHLORO-6-FLUOROBENZONITRILESCHEMBL4811315-chloro-2-fluorobenzenecarbonitrileAKOS005256367CS-W008158PS-8856EN300-63966Z991548142

Database identifiers

CAS: 57381-34-7
PubChem CID: 93653
DTXSID: DTXSID60205973
UNII: 8U2ML7JC3G
EC Number: 260-710-3
Nikkaji: J349.145E

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: 67 · 67-70°C
Boiling point: 202.5 · 202.5±20.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: crystalline solid
color: White
InChI: 1S/C7H3ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey: GJNJDELEHIGPKJ-UHFFFAOYSA-N
SMILES: Fc1ccc(Cl)cc1C#N
CAS DataBase Reference: 57381 · 57381-34-7(CAS DataBase Reference)
FDA UNII: 8 U2ML7JC3G · 8U2ML7JC3G
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T,Xn
Risk Statements: 20 · 20/21/22-36/37/38-20/21
Safety Statements: 26 · 26-36
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzonitrile, 5-chloro-2-fluoro-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-20/21
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T,Xn
hazard_note: Toxic
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 2 items

Uses5-Chloro-2-fluorobenzonitrile is a benzonitrile derivative. The X-ray diffraction analysis indicates that its crystals belong to the monoclinic crystal system and P21/c space group.5-Chloro-2-fluorobenzonitrile may be used in the preparation of methyl 3-amino-5-chlorobenzo[b]thiophene-2-carboxylate by reacting with methyl thioglycolate and triethylamine via microwave-assisted synthesis.

General Description5-Chloro-2-fluorobenzonitrile is a benzonitrile derivative. The X-ray diffraction analysis indicates that its crystals belong to the monoclinic crystal system and P21/c space group.