2-Chloro-4-fluorobenzonitrile (HCID 109000)

Names & identifiers

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

Names & synonyms

2-Chloro-4-fluorobenzonitrile60702-69-44-Fluoro-2-chlorobenzonitrileBenzonitrile, 2-chloro-4-fluoro-2R9WPL55Q8EINECS 262-384-8DTXSID30209524RefChem:86234DTXCID80132015262-384-8PGKPNNMOFHNZJX-UHFFFAOYSA-NMFCD00042523

Show more names

2-Chlor-4-fluorbenzonitrilChloro-4-fluorobenzonitrile4-Fluoro-2-Chloro benzonitrile2-Chloro-4-fluorobenzonitrile99%2-Chloro-4-fluorobenzonitrile 99%2-Chloro-4-fluorobenzonitrile >2-chloro-4-fluorobenzenecarbonitrile2-chloro-4-fluoro-benzonitrile, 98%min

2-chloro-4-fluoro-benzonitrile2-chloro-4fluorobenzonitrileUNII-2R9WPL55Q82-chloro-4-florobenzonitrile4-fluoro-(2-chloro)benzonitrile2-chloro-4-fluorobenzenecarbonitrile2-Chloro-4-fluorobenzonitrile, 99%CS-W018016

Database identifiers

CAS: 60702-69-4
PubChem CID: 109000
DTXSID: DTXSID30209524
UNII: 2R9WPL55Q8
EC Number: 262-384-8
Nikkaji: J268.268K

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: 64 · 64-66 °C(lit.)
Boiling point: 233.4 · 233.4±20.0 °C(Predicted)
Density: 1.376 · 1.3760 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
BRN: 6323034 · 6323034
InChI: InChI=1S/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: PGKPNNMOFHNZJX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Cl
CAS DataBase Reference: 60702 · 60702-69-4(CAS DataBase Reference)
FDA UNII: 2 R9WPL55Q8 · 2R9WPL55Q8
NIST Chemistry Reference: 2 · 2-Chloro-4-fluorobenzonitrile(60702-69-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
Hazard Note: Harmful/Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (91.7%): 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, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (91.7%)

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
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 3 items

Description2-Chloro-4-fluorobenzonitrile is an organohalogen compound that can be used for aryl dechlorination and defluorination reactions using organic super photoreductants. The use of a light emitting diode to directly excite the super electron donor tetrakis(dimethylamino)ethylene (TDAE) at 440 or 390 nm provides a quantitative reductant capable of reducing aryl chlorides and fluorides. The photoactive excited state lifetime of TDAE in cyclohexane is 17.3 ns at room temperature, with an oxidation potential of about -3.4 V for SCE.

Uses4-Fluoro-2-chlorobenzonitrile is used in the synthesis of androgen receptor antagonists in the treatment of prostate cancer. Also used in the synthesis of pyrazole derivatives as novel androgen receptor antagonists.

Uses2-Chloro-4-fluorobenzonitrile may be used in the preparation of 2-chloro-3,4-diaminobenzonitrile.