CAS 64113-84-4 2-Fluoro-5-methylbenzonitrile (HCID 2774584)

Names & identifiers

Preferred name: 2-Fluoro-5-methylbenzonitrile
IUPAC: 2-fluoro-5-methylbenzonitrile
English name: 2-Fluoro-5-methylbenzonitrile
Molecular formula: C8H6FN
Molecular weight: 135.14

Names & synonyms

2-Fluoro-5-methylbenzonitrile64113-84-4DTXSID90379111RefChem:260999DTXCID00330137625-630-9MFCD001345422-fluoro-5-methylbenzenecarbonitrile6-Fluoro-m-tolunitrileBENZONITRILE, 2-FLUORO-5-METHYL-2-fluoro-5-methyl-benzonitrile3-CYANO-4-FLUOROTOLUENE

Show more names

2-Fluoro-5-methylbenFluoro-5-methylbenzonitrile2-Fluoro-5-methylbenzonitrile>2-Fluoro-5-methylbenzonitrile98%Benzonitrile, 2-fluoro-5-methyl- (9CI)

5-Methy2-fluorobenzonitrileSCHEMBL253758SCHEMBL5595522-fluoro-5 methyl benzonitrileCK1050SBB0640832-Fluoro-5-methylbenzonitrile, 99%AKOS005254738

Database identifiers

CAS: 64113-84-4
PubChem CID: 2774584
DTXSID: DTXSID90379111
EC Number: 625-630-9
Nikkaji: J1.546.166G

Properties

Computed structural properties

XLogP: 2.1
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: 158

Physicochemical properties

Melting point: 50 · 50-52 °C (lit.)
Boiling point: 204 · 204
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
Flash point: 201 °F · 201 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=CC=C1F
CAS DataBase Reference: 64113 · 64113-84-4(CAS DataBase Reference)
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: Xn,T
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
RIDADR: 3276 · 3276
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
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses2-Fluoro-5-methylbenzonitrile is used in the synthesis of indazoles which have the potential to be selective for the α2-adrenoceptor and central and peripheral nervous systems.

General Description2-Fluoro-5-methylbenzonitrile is a phenolic cyanide derivative. Its vibrational spectra has been investigated. Vibrational investigations suggest that it belongs to the point group Cs.