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3-Fluoroanisole structure
3-Fluoroanisole structure

3-Fluoroanisole

Iupac Name:1-fluoro-3-methoxybenzene
CAS No.: 456-49-5
Molecular Weight:126.128283
Modify Date.: 2022-11-29 12:16
Introduction: 3-Fluoroanisole is used in the preparation of tertiary benzylic nitriles. View more+
1. Names and Identifiers
1.1 Name
3-Fluoroanisole
1.2 Synonyms

1-Fluoro-3-methoxybenzene 1-fluoro-3-methoxy-benzene 3-Methoxyphenyl fluoride Anisole, m-fluoro- Benzene, 1-fluoro-3-methoxy- M-FLUORO METHOXYBENZENE m-Fluoroanisole m-Fluorophenyl methyl ether NSC 88277

1.3 CAS No.
456-49-5
1.4 CID
9975
1.5 EINECS(EC#)
207-267-4
1.6 Molecular Formula
C7H7FO (isomer)
1.7 Inchi
InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
1.8 InChkey
MFJNOXOAIFNSBX-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=CC(=CC=C1)F
1.10 Isomers Smiles
COC1=CC(=CC=C1)F
2. Properties
3.1 Density
1.104
3.1 Melting point
0oC
3.1 Boiling point
158℃ (743 mmHg)
3.1 Refractive index
1.4876-1.4896
3.1 Flash Point
43℃
3.1 Precise Quality
126.04800
3.1 PSA
9.23000
3.1 logP
1.83430
3.1 Appearance
Yellowish liquid.
3.2 Storage
Ambient temperatures.
3.3 Chemical Properties
clear colorless to straw yellow liquid
3.4 Water Solubility
Insoluble
3.5 Stability
Stable under normal temperatures and pressures.
3.6 StorageTemp
Flammables area
3. Use and Manufacturing
4.1 Usage
3-Fluoroanisole is used in the preparation of tertiary benzylic nitriles.
4. Safety and Handling
5.1 Hazard Codes
F
5.1 Risk Statements
R10
5.1 Safety Statements
S16
5.1 Packing Group
III
5.1 Hazard Class
3
5.1 Hazard Declaration
H226
5.1 RIDADR
UN 1992
5.1 Caution Statement
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
5.1 WGK Germany
3
5.1 Safety
Hazard Codes:F
Risk Statements:10
10:Flammable
Safety Statements:16
16:Keep away from sources of ignition - No smoking
RIDADR:UN 1993 3/PG 3
WGK Germany:3
HazardClass:3
PackingGroup:III
Hazard Note:Flammable
HS Code:29093090
5.2 Specification

clear colorless to straw yellow liquid
Safety Statements:16
16:Keep away from sources of ignition - No smoking
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight: 126.128283g/mol
  • Molecular Formula: C7H7FO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 126.048093005
  • Monoisotopic Mass: 126.048093005
  • Complexity: 85
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 9.2
  • Heavy Atom Count: 9
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBgIQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAACASAkAoyBoAABACAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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