(6-chloro-2-fluoro-3-methylphenyl)methanamine

• ChemBase ID: 7128
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: c1cc(c(c(c1Cl)CN)F)C
• Canonical SMILES: NCc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H9ClFN/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3H,4,11H2,1H3
• InChIKey: DVMQLADOLJGLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-fluoro-3-methylphenyl)methanamine
• IUPAC Traditional name: (6-chloro-2-fluoro-3-methylphenyl)methanamine
• Synonyms: 6-Chloro-2-fluoro-3-methylbenzylamine; 6-Chloro-2-fluoro-3-methylbenzylamine; 6-氯-2-氟-3-甲基苄胺

Database IDs

• CAS Number: 261762-86-1
• MDL Number: MFCD01631420
• PubChem SID: 160970435
• PubChem CID: 2773678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4858013
• LogD (pH = 7.4): 0.953763
• Log P: 2.3591824
• Molar Refractivity: 44.5938 cm^3
• Polarizability: 17.007204 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5345

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%