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

• ChemBase ID: 24756
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: VMNXKIDUTPOHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-benzothiazolamine, 6-chloro-
• Synonyms: 2-Amino-6-chlorobenzothiazole; 2-Amino-6-chlorobenzothiazole; 6-Chlorobenzothiazol-2-ylamine; 6-Chloro-benzothiazol-2-ylamine; 6-Chloro-1,3-benzothiazol-2-amine; 6-Chloro-1,3-benzothiazol-2-amine; 2-Amino-6-chloro-1,3-benzothiazole; 2-氨基-6-氯苯并噻唑

Database IDs

• CAS Number: 95-24-9
• EC Number: 202-402-3
• MDL Number: MFCD00053557
• PubChem SID: 24848253; 160988063
• PubChem CID: 7226

CALCULATED PROPERTIES

• Acid pKa: 16.366982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5402477
• LogD (pH = 7.4): 2.5724134
• Log P: 2.5728405
• Molar Refractivity: 46.1072 cm^3
• Polarizability: 18.618607 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 199-201 °C(lit.); 199-201°C; 199-201°C
• Partition Coefficient: 2.278
• Hydrophobicity(logP): 2.545

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DL1575000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H5ClN2S

DETAILS

Sigma Aldrich - 136085

Packaging
5 g in glass bottle