CAS 2338-54-7 4-Fluoro-3-methylanisole (HCID 137546)

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Basic information

CAS: 2338-54-7
Standard SMILES: COc1ccc(F)c(C)c1
InChIKey: XZBXPBDJLUJLEU-UHFFFAOYSA-N
Molecular formula: C8H9FO
Average molar mass: 140.15 g/mol
Monoisotopic mass: 140.06374313

Names & identifiers

Preferred name: 4-Fluoro-3-methylanisole
IUPAC: 1-fluoro-4-methoxy-2-methylbenzene
English name: 4-Fluoro-3-methylanisole
Molecular formula: C8H9FO
Molecular weight: 140.15

Names & synonyms

4-Fluoro-3-methylanisole2338-54-71-fluoro-4-methoxy-2-methylbenzeneDTXSID10177939RefChem:523223DTXCID20100430607-225-9Benzene, 1-fluoro-4-methoxy-2-methyl-MFCD000422931-fluoro-4-methoxy-2-methyl-benzene4-Fluoro-3-methylanisol4-Fluoro-3-methylanizole

Show more names

4-FLUORO-3-METHYLANI4-Fluoro-3-methylanisole97%4-Fluoro-3-methylanisole 97%4-Fluoro-3-methylanisole,98%1-Fluoro-4-methoxy-3-methylbenzene, 4-Fluoro-3-methylanisole, 2-Fluoro-5-methoxytoluene

4-Fluoro-3-methylanisole, 97%AKOS015854357PS-90322-Fluoro-5-methoxytolueneEN300-97684AM614274-Fluoro-3-Methyl AnisoleSCHEMBL168299

Database identifiers

CAS: 2338-54-7
PubChem CID: 137546
DTXSID: DTXSID10177939
EC Number: 607-225-9
Nikkaji: J758.229C

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: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Boiling point: 174 · 174-175 °C/762 mmHg (lit.)
Density: 1.07 g/mL · 1.07 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.492(lit.)
Flash point: 145 °F · 145 °F
storage temp.: Sealed in dry,Room Temperature
Specific Gravity: 1.07 · 1.070
Appearance: Colorless to light yellow Liquid
BRN: 2080015 · 2080015
InChI: 1S/C8H9FO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChIKey: XZBXPBDJLUJLEU-UHFFFAOYSA-N
SMILES: COc1ccc(F)c(C)c1
CAS DataBase Reference: 2338 · 2338-54-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
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
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPhotolysis of the charge transfer complex of tetranitromethane and 4-fluoro-3-methylanisole in dichloromethane at -20°C yields the epimeric 1-fluoro-4-methoxy-6-methyl-6-nitro-3-trinitromethylcyclo-hexa-1,4-dienes, 1-fluoro-4-methoxy-2-methyl-r-5-nitro-c-6-trinitromethylcyclohexa-1,3-diene and 4-fluoro-5-methyl-2-trinitromethylanisole.

General DescriptionPhotolysis of the charge transfer complex of tetranitromethane and 4-fluoro-3-methylanisole in dichloromethane at -20°C yields the epimeric 1-fluoro-4-methoxy-6-methyl-6-nitro-3-trinitromethylcyclo-hexa-1,4-dienes, 1-fluoro-4-methoxy-2-methyl-r-5-nitro-c-6-trinitromethylcyclohexa-1,3-diene and 4-fluoro-5-methyl-2-trinitromethylanisole.