CAS 94088-46-7 2-Fluoro-6-methoxybenzonitrile (HCID 523101)

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Basic information

CAS: 94088-46-7
Standard SMILES: COc1cccc(F)c1C#N
InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N
Molecular formula: C8H6FNO
Average molar mass: 151.14 g/mol
Monoisotopic mass: 151.04334203

Names & identifiers

Preferred name: 2-Fluoro-6-methoxybenzonitrile
IUPAC: 2-fluoro-6-methoxybenzonitrile
English name: 2-Fluoro-6-methoxybenzonitrile
Molecular formula: C8H6FNO
Molecular weight: 151.14

Names & synonyms

2-Fluoro-6-methoxybenzonitrile94088-46-7EINECS 302-047-5DTXSID70240471RefChem:472550DTXCID70162962302-047-5Benzonitrile, 2-fluoro-6-methoxy-MFCD00042291SCHEMBL186252-Fluoro-6-methoxybenzonitrile #BBL027982

Show more names

BUTTPARK 45\03-646-FLUORO-O-ANISONITRILE2-CYANO-3-FLUOROANISOLEuoro-6-methoxybenzonitriL2-Fluoro-6-Methoxycyanobenzene2-methoxy-6-fluorobenzonitrile2-FLUORO-6-DIMETHOXYBENZONITRILE2-Fluoro-6-methoxybenzonitrile98%

STK9177782-Fluoro-6-methoxybenzonitrile, 98%AKOS005254632F0969EN300-85728F0001-22612-fluoro-6-methoxybenzenecarbonitrileAM61693

Database identifiers

CAS: 94088-46-7
PubChem CID: 523101
DTXSID: DTXSID70240471
EC Number: 302-047-5
Nikkaji: J267.480G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 103 · 103-105 °C(lit.)
Boiling point: 232.1 · 232.1±20.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
BRN: 4179192 · 4179192
InChI: InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N
SMILES: C(#N)C1=C(OC)C=CC=C1F
CAS DataBase Reference: 94088 · 94088-46-7(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzonitrile, 2-fluoro-6-methoxy-(94088-46-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.6%): 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 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 (14.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 2926907090
risk_code: 36/37/38-20/21/22
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: H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Applications

Uses2-Fluoro-6-methoxybenzonitrile (FMBN) is a fluorinated organic building block used in organic synthesis. Molecular structure and vibrational spectra of FMBN have been investigated.

General Description2-Fluoro-6-methoxybenzonitrile (FMBN) is a fluorinated organic building block used in organic synthesis. Molecular structure and vibrational spectra of FMBN have been investigated.