[3,5-bis(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 9506
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: c1(cc(cc(c1)CN)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2
• InChIKey: DHVHORCFFOSRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]methanamine
• Synonyms: 3,5-Bis(trifluoromethyl)benzylamine; [3,5-Bis(trifluoromethyl)phenyl]methylamine; 3,5-Bis(trifluoromethyl)benzylamine 95%; 3,5-Bis(trifluoromethyl)benzylamine; (3,5-Bis(trifluoromethyl)phenyl)methanamine; 3,5-Ditrifluoromethylbenzylamine; 3,5-双(三氟甲基)苄胺; 3,5-二(三氟甲基)苯甲胺

Database IDs

• CAS Number: 85068-29-7
• EC Number: 285-290-9
• MDL Number: MFCD00009909
• Beilstein Number: 7209267
• PubChem SID: 160972813; 24855967
• PubChem CID: 521099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.10452623
• LogD (pH = 7.4): 1.0128775
• Log P: 2.8547113
• Molar Refractivity: 46.4788 cm^3
• Polarizability: 16.397741 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C(lit.); 50-55°C; 54-60°C
• Boiling Point: 81-83°C/13mm; 82-84°C/15mm
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 80%; 97%
• Grade: technical grade
• Linear Formula: (CF3)2C6H3CH2NH2

DETAILS

Sigma Aldrich - 263389

Packaging
1, 5 g in glass bottle