(3,5-difluorophenyl)methanamine

• ChemBase ID: 9116
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: NCc1cc(cc(c1)F)F
• Canonical SMILES: NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
• InChIKey: VJNGGOMRUHYAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluorophenyl)methanamine
• IUPAC Traditional name: (3,5-difluorophenyl)methanamine
• Synonyms: (3,5-Difluorophenyl)methylamine; 3,5-Difluorobenzylamine 97%; 3,5-Difluorobenzylamine; 3,5-Difluorobenzylamine; 3,5-Difluorobenzyl amine; 1-(3,5-difluorophenyl)methanamine; 3,5-二氟苄胺; 3,5-二氟苯甲胺

Database IDs

• CAS Number: 90390-27-5
• MDL Number: MFCD00061244
• Beilstein Number: 3538436
• PubChem SID: 160972423; 24870589
• PubChem CID: 145211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5564729
• LogD (pH = 7.4): -0.3592183
• Log P: 1.3844181
• Molar Refractivity: 34.9642 cm^3
• Polarizability: 13.074633 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Boiling Point: 184 °C(lit.); 184°C; 184°C
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.21; 1.21 g/mL at 25 °C(lit.); 1.210
• Refractive Index: 1.49; 1.4900; n20/D 1.491(lit.)
• Hydrophobicity(logP): 1.38

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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 3

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: F2C6H3CH2NH2

DETAILS

Sigma Aldrich - 469351

Packaging
1, 5 g in glass bottle