CAS 64248-62-0 3,4-Difluorobenzonitrile (HCID 587203)

Names & identifiers

Preferred name: 3,4-Difluorobenzonitrile
IUPAC: 3,4-difluorobenzonitrile
English name: 3,4-Difluorobenzonitrile
Molecular formula: C7H3F2N
Molecular weight: 139.1

Names & synonyms

3,4-Difluorobenzonitrile64248-62-0Benzonitrile, 3,4-difluoro-EINECS 264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-DTXSID00214463RefChem:91066DTXCID00136954264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-NInChI=1/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H4-Cyano-1,2-difluorobenzene

Show more names

3,4-fluorobenzonitrile3,4-Difluorobenzonit3, 4-difluoronitrileLABOTEST-BB LT008478163,4-Difluorobenznitriled3,4-difluorobenzylnitrile3,4- twoFluorobenzonitrile

MFCD000116663,4-difluorobenzenecarbonitrile3,4 difluorobenzonitrile3,4-difluoro-benzonitrile4-fluoro-3-fluorobenzonitrileSCHEMBL229147orb3030526SCHEMBL17110588

Database identifiers

CAS: 64248-62-0
PubChem CID: 587203
DTXSID: DTXSID00214463
EC Number: 264-751-8
Nikkaji: J310.085E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 52 · 52-54 °C (lit.)
Boiling point: 180 °C · 180 °C
Density: 1.249 · 1.2490 (estimate)
Flash point: 157 °F · 157 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to lump
color: White to Light yellow
BRN: 2082224 · 2082224
InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey: BTBFCBQZFMQBNT-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(F)=C1
CAS DataBase Reference: 64248 · 64248-62-0(CAS DataBase Reference)
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,T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37-36/37/39
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 4.1 B · 4.1B - Flammable solid hazardous materials
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

Warning

H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (92.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37-36/37/39
hazard_class: 6.1
Storage Class: 4.1B - Flammable solid hazardous materials
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

Uses3,4-Difluorobenzonitrile has been used in the preparation of:fluorophenoxy herbicidesfluorine substituted benzyl amides

Preparation methods · 1 item

PreparationThe preparation of 3,4-Difluorobenzonitrile is as follows:To the dry reactor was added 289.6 kg (1.843 kmoles) of 3,4-difluorobenzamide and 800 kg of dichloroethane solution, 241.2 kg (2.02 kmoles) of dichlorosulfoxide and catalyst DMF I.5 And the reaction was carried out at 50 ° C for 5 hours with stirring. After the reaction was complete, the reaction solution was poured into ice water with stirring and the mixture was separated to obtain a crude product having a qualitative content of 96% of 3,4-difluorobenzonitrile 259.1 kg (1.788 kmoles) in 97% yield. The crude product was distilled to give a qualitative content of 99% of 3,4,8-difluorobenzonitrile 248.6 kg (1.77 kmoles) and a distillation yield of 99%.