[2-chloro-5-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 7574
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: c1(ccc(c(c1)CN)Cl)C(F)(F)F
• Canonical SMILES: NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H,4,13H2
• InChIKey: XOCMZYUQWVACMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-chloro-5-(trifluoromethyl)phenyl]methanamine
• Synonyms: 2-Chloro-5-trifluoromethylbenzyl amine; 3-(Aminomethyl)-4-chlorobenzotrifluoride, [2-Chloro-5-(trifluoromethyl)phenyl]methylamine; 2-Chloro-5-(trifluoromethyl)benzylamine 98%; 2-Chloro-5-(trifluoromethyl)benzylamine; 2-Chloro-5-(trifluoromethyl)benzylamine; 2-氯-5-(三氟甲基)苯甲基胺; 2-氯-5-(三氟甲基)苄胺

Database IDs

• CAS Number: 15996-78-8
• MDL Number: MFCD00190123
• Beilstein Number: 2835666
• PubChem SID: 24883246; 160970881
• PubChem CID: 2736682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3469526
• LogD (pH = 7.4): 0.89724135
• Log P: 2.5809073
• Molar Refractivity: 45.3099 cm^3
• Polarizability: 16.77844 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-94°C/13mm; 90-94°C/13mm
• Flash Point: 100°C; 100°C(212°F); 103 °C; 217.4 °F
• Density: 1.33; 1.330; 1.338 g/mL at 25 °C
• Refractive Index: 1.489; 1.4890; n20/D 1.489

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Harmful/Air Sensitive/Store under Argon
• 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; 26-36/37-45
• 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 - 643041

Packaging
1, 5 g in glass bottle