6-(trifluoromethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 6630
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: c1(cc2c(cc1)nc(s2)N)C(F)(F)F
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
• InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(trifluoromethyl)-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-(trifluoromethyl)benzothiazole; 2-Amino-6-(trifluoromethyl)-1,3-benzothiazole; 6-Trifluoromethyl-2-benzothiazolamine; 6-(Trifluoromethyl)-1,3-benzothiazol-2-ylamine; 2-Amino-6-(trifluoromethyl)benzothiazole; 2-氨基-6-(三氟甲基)-1,3-苯并噻唑; 2-氨基-6-(三氟甲基)苯并噻唑

Database IDs

• CAS Number: 777-12-8
• MDL Number: MFCD00269597
• PubChem SID: 24885758; 160969937
• PubChem CID: 2735955

CALCULATED PROPERTIES

• Acid pKa: 16.358992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.813383
• LogD (pH = 7.4): 2.846208
• Log P: 2.8466444
• Molar Refractivity: 47.2761 cm^3
• Polarizability: 17.913965 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-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%; 98%
• Empirical Formula (Hill Notation): C8H5F3N2S

DETAILS

Sigma Aldrich - 683329

Packaging
1 g in glass bottle