CAS 456-49-5 3-Fluoroanisole (HCID 9975)

Names & identifiers

Preferred name: 3-Fluoroanisole
IUPAC: 1-fluoro-3-methoxybenzene
English name: 3-Fluoroanisole
Molecular formula: C7H7FO
Molecular weight: 126.13

Names & synonyms

3-Fluoroanisole456-49-51-FLUORO-3-METHOXYBENZENEm-FluoroanisoleBenzene, 1-fluoro-3-methoxy-EINECS 207-267-4DTXSID90196567NSC 88277RefChem:501930DTXCID30119058207-267-4InChI=1/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H

Show more names

3-fluroanisole3-Fluoroanisole>3-Fluoroanisole 99%3-Fluoroanisole,99%Inter-fluoro-anisole3-Fluoroanisole, 98%+M-FLUORO METHOXYBENZENE

1-fluoro-3-methoxy-benzeneMFCD00000335Anisole, m-fluoro-DNQ5WQ6YZKNSC-882773-fluoroanisol3-fluoro-anisole3-Fluoro anisole

Database identifiers

CAS: 456-49-5
PubChem CID: 9975
DTXSID: DTXSID90196567
UNII: DNQ5WQ6YZK
EC Number: 207-267-4
Nikkaji: J196.165I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 85

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.43

Physicochemical properties

Melting point: -35 °C · -35°C
Boiling point: 158 °C/743 · 158 °C/743 mmHg (lit.)
Density: 1.104 g/mL · 1.104 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.488(lit.)
Flash point: 111 °F · 111 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform, Methanol
form: Oil
color: Colourless
Specific Gravity: 1.104 · 1.104
BRN: 1858895 · 1858895
InChI: InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey: MFJNOXOAIFNSBX-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(OC)=C1
CAS DataBase Reference: 456 · 456-49-5(CAS DataBase Reference)
FDA UNII: 5 WQ6YZK · DNQ5WQ6YZK
NIST Chemistry Reference: m-Fluoroanisole(456-49-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P403+P235-P501-P241-P280a-P501a
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29093090 · 29093090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29093090
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: F
hazard_note: Flammable
safety_code: 16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P403+P235-P501-P241-P280a-P501a

Chemistry & industry

Applications

Uses3-Fluoroanisole was used in the synthesis of 4-fluoro-5,6-dihydroxytryptamine. It was also used in the synthesis of 3-fluoro- and 5-fluoronoradrenaline.

Uses3-Fluoroanisole is used in the preparation of tertiary benzylic nitriles.

Preparation methods · 1 item

PreparationMethanol (3.2 mL, 79 mmol) was slowly added to a solution of KOtBu (7.4 g, 66 mmol) and dimethylformamide (15 mL), followed by the addition of 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone (6 mL). The solution was heated at 80°C for 30 minutes. 1,3-Difluorobenzene (2.6 mL, 26 mmol) was added to the mixture. The solution was heated again at 80°C for 3.5 hours. The reaction mixture was cooled to room temperature. The reaction mixture was washed with water and 10% brine (2 x). The reaction mixture was dried. The reaction mixture was concentrated. The obtained 3-Fluoroanisole was purified by rapid chromatography (1% EtOAc in hexane).