6-fluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 6882
• Molecular Formular: C7H5FN2S
• Molecular Mass: 168.1914032
• Monoisotopic Mass: 168.01574739
• SMILES: Fc1ccc2c(c1)sc(n2)N
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: CJLUXPZQUXVJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 6-Fluoro-2-benzothiazolamine; 2-Amino-6-fluorobenzothiazole; 2-Amino-6-fluorobenzothiazole; 2-Amino-6-fluorobenzo-1,3-thiazole 99%; 6-Fluoro-benzothiazol-2-ylamine; 6-fluoro-1,3-benzothiazol-2-amine; 6-fluorobenzo[d]thiazol-2-amine; 2-氨基-6-氟苯并噻唑

Database IDs

• CAS Number: 348-40-3
• MDL Number: MFCD00013336
• PubChem SID: 160970189; 24859431
• PubChem CID: 319954

CALCULATED PROPERTIES

• Acid pKa: 16.43595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067948
• LogD (pH = 7.4): 2.1109192
• Log P: 2.1114976
• Molar Refractivity: 41.5188 cm^3
• Polarizability: 16.418913 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °C(lit.); 183-185°C; 183-185°C
• Partition Coefficient: 1.839

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C7H5FN2S

DETAILS

Sigma Aldrich - 324213

Packaging
1, 5 g in glass bottle