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

• ChemBase ID: 26208
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: c1(nc2c(s1)cc(cc2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: VZEBSJIOUMDNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-bromobenzothiazole; 6-Bromo-1,3-benzothiazol-2-amine; 2-Amino-6-bromo-1,3-benzothiazole; 6-Bromo-1,3-benzothiazol-2-amine; 2-Amino-6-bromobenzothiazole; 6-bromobenzo[d]thiazol-2-amine; 6-Bromo-benzothiazol-2-ylamine; 2-氨基-6-溴苯并噻唑

Database IDs

• CAS Number: 15864-32-1
• MDL Number: MFCD00152229
• PubChem SID: 160989515; 24878338
• PubChem CID: 85149

CALCULATED PROPERTIES

• Acid pKa: 16.356745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7046492
• LogD (pH = 7.4): 2.737117
• Log P: 2.7375484
• Molar Refractivity: 48.9252 cm^3
• Polarizability: 19.54306 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 210 - 212 °C; 213-217 °C(lit.); 213-217°C
• Hydrophobicity(logP): 2.695

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43; 36-43
• Safety Statements: 24-26-37; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319; H319-H317
• GHS Precautionary statements: P280G-P262-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrN2S

DETAILS

Sigma Aldrich - 538507

Packaging
1, 5, 25 g in glass bottle