1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene

• ChemBase ID: 134555
• Molecular Formular: C9H10ClFO2
• Molecular Mass: 204.6259032
• Monoisotopic Mass: 204.03533546
• SMILES: COc1cc(c(cc1OC)F)CCl
• Canonical SMILES: COc1cc(CCl)c(cc1OC)F
• InChI: InChI=1S/C9H10ClFO2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3
• InChIKey: FKDJCJSSPNZLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-fluoro-4,5-dimethoxybenzene
• Synonyms: 2-Fluoro-4,5-dimethoxybenzyl chloride; 2-氟-4,5-二甲氧基苄基氯

Database IDs

• CAS Number: 91407-48-6
• MDL Number: MFCD03411464
• PubChem SID: 162228831
• PubChem CID: 4250631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3878474
• LogD (pH = 7.4): 2.3878474
• Log P: 2.3878474
• Molar Refractivity: 49.0677 cm^3
• Polarizability: 18.784552 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 1759 8/PG 2

Product Information

• Linear Formula: (CH3O)2C6H3(F)CH2Cl

DETAILS

Sigma Aldrich - 526517

Packaging
1 g in poly bottle