CAS 64248-63-1 3,5-Difluorobenzonitrile (HCID 587204)

Names & identifiers

Preferred name: 3,5-Difluorobenzonitrile
IUPAC: 3,5-difluorobenzonitrile
English name: 3,5-Difluorobenzonitrile
Molecular formula: C7H3F2N
Molecular weight: 139.1

Names & synonyms

3,5-Difluorobenzonitrile64248-63-1EINECS 264-752-3DTXSID60214464RefChem:486849DTXCID60136955264-752-3Benzonitrile, 3,5-difluoro-3,5-difluorobenzenecarbonitrileMFCD000103113,5-difluoro-benzonitrile3.5-difluorobenzonitrile

Show more names

3,5-Difluorobenzonit3,5-difluoro nitrileLABOTEST-BB LT008478123,5-fluorobenzonitrile3,5-Difluorobenzonitril,5-Difluorobenzonitrile3,5-DIFLUOROBENZEONITRILE3,5-Difluorobenzonitrile98%

SCHEMBL56741SCHEMBL260779SCHEMBL170233993,5-Difluorobenzonitrile, 99%SBB058307AKOS005064118AC-1502CS-W001071

Database identifiers

CAS: 64248-63-1
PubChem CID: 587204
DTXSID: DTXSID60214464
EC Number: 264-752-3
Nikkaji: J256.519F

Properties

Computed structural properties

XLogP: 1.8
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: 150

Physicochemical properties

Melting point: 84 · 84-86 °C(lit.)
Boiling point: 160 °C · 160 °C
Density: 1.249 · 1.2490 (estimate)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
color: White to Almost white
BRN: 2082206 · 2082206
InChI: InChI=1S/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey: CQXZSEXZQVKCHW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(F)=CC(F)=C1
CAS DataBase Reference: 64248 · 64248-63-1(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,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-36/37/39-36/37
RIDADR: 3276 · 3276
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

Warning

H302 (97.5%): 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 79 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
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: 26-36-36/37/39-36/37
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

Uses3,5-Difluorobenzonitrile is an aromatic nitrile compound. Aromatic nitrile compounds have a wide range of applications, serving not only as important chemical intermediates but also as key components in certain dyes, pesticides, and pharmaceuticals. 3,5-Difluorobenzonitrile can be synthesized from arylboronic acid.

UsesThe vibrational wavenumbers, geometry and various thermodynamic parameters were studied for 3,5-difluorobenzonitrile.

General DescriptionThe vibrational wavenumbers, geometry and various thermodynamic parameters were studied for 3,5-difluorobenzonitrile.

Upstream & downstream products

Upstream raw materials

Downstream products

3',5'-Difluoropropiophenone 3,5-DIFLUORO-BENZAMIDINE HYDROCHLORIDE 5-Amino-3-fluorobenzonitrile 3,5-DIFLUOROBENZAMIDE 4-CYANO-2,6-DIFLUOROBENZOIC ACID 3,5-DIFLUORO-4-FORMYLBENZONITRILE 3,5-DIFLUOROBENZAMIDOXIME 2-broMo-3,5-difluorobenzonitrile

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

53 records

New reaction record

HRID 34274As reactantuspto-grants-1988_08

HRID 34674As reactantuspto-grants-1988_08

HRID 76879As reactantuspto-grants-2014_09

HRID 86459As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 130949As reactantuspto-grants-2008_06

HRID 163667As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 180804As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 202288As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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Basic information