[4-chloro-3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 7317
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: c1c(c(cc(c1)CN)C(F)(F)F)Cl
• Canonical SMILES: NCc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2
• InChIKey: SRHQOQMNBVOXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-chloro-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 3-Trifluoromethyl-4-chlorobenzyl amine; 4-Chloro-3-(trifluoromethyl)benzylamine 98%; 4-Chloro-3-(trifluoromethyl)benzylamine; 4-Chloro-3-(trifluoromethyl)benzylamine; 4-氯-3-(三氟甲基)苄胺; 4-氯-3-三氟甲基苄胺

Database IDs

• CAS Number: 62039-92-3
• MDL Number: MFCD00190124
• Beilstein Number: 2970538
• PubChem SID: 24883245; 160970624
• PubChem CID: 485440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38808256
• LogD (pH = 7.4): 0.67794645
• Log P: 2.5809073
• Molar Refractivity: 45.3099 cm^3
• Polarizability: 16.78826 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104°C/12mm; 100-104°C/12mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.373; 1.379 g/mL at 25 °C
• Refractive Index: 1.494; 1.4940; n20/D 1.495

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2810; UN2735
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 25-36/38-43; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319; H314-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: F3CC6H3(Cl)CH2NH2

DETAILS

Sigma Aldrich - 643033

Packaging
1 g in glass bottle