2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 6631
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: c1cc2c(cc1N)nc([nH]2)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14)
• InChIKey: CKEKFQLHCAZGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine; 2-(trifluoromethyl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine; 2-(trifluoromethyl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 5-Amino-2-(trifluoromethyl)-1H-benzimidazole 98%; 5-Amino-2-(trifluoromethyl)benzimidazole; 5-Amino-2-(trifluoromethyl)benzimidazole; 2-(trifluoromethyl)-1H-benzo[d]imidazol-6-amine; 5-氨基-2-(三氟甲基)苯并咪唑

Database IDs

• CAS Number: 3671-66-7
• MDL Number: MFCD01632182
• PubChem SID: 24880993; 160969938
• PubChem CID: 19345

CALCULATED PROPERTIES

• Acid pKa: 10.193889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.651044
• LogD (pH = 7.4): 1.6849005
• Log P: 1.6859714
• Molar Refractivity: 45.1198 cm^3
• Polarizability: 16.896591 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.); 186-190°C; 186-190°C; 188-190°C

Safety Information

• Storage Warning: TOXIC; Toxic
• RTECS: DD6205700
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97+%; 98%
• Empirical Formula (Hill Notation): C8H6F3N3

DETAILS

Sigma Aldrich - 579483

Packaging
1 g in glass bottle