4-Fluoro-1,2-dimethoxybenzene

HCID 593640

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Basic information

CAS: 398-62-9
Standard SMILES: COc1ccc(F)cc1OC
InChIKey: DAGKHJDZYJFWSO-UHFFFAOYSA-N
Molecular formula: C8H9FO2
Average molar mass: 156.15 g/mol
Monoisotopic mass: 156.05865775

Names & identifiers

Preferred name: 4-Fluoro-1,2-dimethoxybenzene
IUPAC: 4-fluoro-1,2-dimethoxybenzene
English name: 1,2-DIMETHOXY-4-FLUOROBENZENE
Molecular formula: C8H9FO2
Molecular weight: 156.15

Names & synonyms

4-Fluoro-1,2-dimethoxybenzeneRefChem:522993639-320-6398-62-91,2-Dimethoxy-4-fluorobenzene4-Fluoroveratrole3,4-dimethoxyfluorobenzeneBenzene, 4-fluoro-1,2-dimethoxy-MFCD000122014-Fluoro-1,2-dimethoxy-Benzene3,4-dimethoxy-1-fluorobenzeneFluorobenzene, 3,4-methoxy-

Show more names

4-FLUOROVERATROLE 98%4-Fluoroveratrole,98%3,4-Dimethoxyphenyl fluoride1-FLUORO-3,4-DIMETHOXYBENZENE1,2-Dimethoxy-4-fluorobenzene98%

SCHEMBL166380SCHEMBL1299376SCHEMBL4332893DTXSID203439814-Fluoro-1,2-dimethoxybenzene #CK1196SBB087142AKOS000121273

Database identifiers

CAS: 398-62-9
PubChem CID: 593640
DTXSID: DTXSID20343981
EC Number: 639-320-6
Nikkaji: J265.908E

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 120 · 120-123°C 45mm
Density: 1.171 g/mL · 1.171 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.51(lit.)
Flash point: 197 °F · 197 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Colourless
Specific Gravity: 1.19 · 1.19
Water Solubility: 0.079 g/L · Soluble in water 0.079 g/L 25°C.
BRN: 2441600 · 2441600
InChI: InChI=1S/C8H9FO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
InChIKey: DAGKHJDZYJFWSO-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(F)C=C1OC
CAS DataBase Reference: 398 · 398-62-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 210 · P210-P280-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29093090 · 29093090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (14.3%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (14.3%)

Safety data

wgk: 3
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT
Hazard statements: H227-H315-H319-H335
Precautionary statements: P210-P280-P403+P235-P501-P210e-P261-P280a-P305+P351+P338-P405-P501a