(2-chloro-6-fluorophenyl)methanamine

• ChemBase ID: 7668
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: c1(cccc(c1CN)Cl)F
• Canonical SMILES: NCc1c(F)cccc1Cl
• InChI: InChI=1S/C7H7ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2
• InChIKey: GVULSXIBCHPJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluorophenyl)methanamine
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)methanamine
• Synonyms: 2-Chloro-6-fluorobenzyl amine; 2-Chloro-6-fluorobenzylamine 98%; 2-Chloro-6-fluorobenzylamine; 2-Chloro-6-fluorobenzylamine; (2-chloro-6-fluorophenyl)methanamine; 2-氯-6-氟苯甲基胺; 2-氯-6-氟苄胺

Database IDs

• CAS Number: 15205-15-9
• EC Number: 239-259-1
• MDL Number: MFCD00042458
• Beilstein Number: 2357724
• PubChem SID: 24846346; 160970975
• PubChem CID: 84833

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.9800491
• LogD (pH = 7.4): 0.4895692
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.253861 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 91-93 °C/20 mmHg(lit.); 91-93°C/15mm; 91-93°C/15mm
• Density: 1.24 g/mL at 20 °C(lit.); 1.24^2^0
• Refractive Index: 1.537; 1.5370; n20/D 1.539
• Hydrophobicity(logP): 1.95

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7ClFN