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

• ChemBase ID: 67607
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c(nc2c1cccc2Cl)N
• Canonical SMILES: Nc1sc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
• InChIKey: OEQQFQXMCPMEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-benzothiazolamine, 4-chloro-
• Synonyms: 2-Amino-4-chlorobenzothiazole; 4-chlorobenzo[d]thiazol-2-amine; 2-Amino-4-chlorobenzothiazole; 4-Chloro-benzothiazol-2-ylamine; 2-氨基-4-氯苯并噻唑

Database IDs

• CAS Number: 19952-47-7
• EC Number: 243-439-5
• MDL Number: MFCD00005791
• Beilstein Number: 136784
• PubChem SID: 24848106; 162033342
• PubChem CID: 29872

CALCULATED PROPERTIES

• Acid pKa: 16.43148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5668168
• LogD (pH = 7.4): 2.5727642
• Log P: 2.5728405
• Molar Refractivity: 46.1072 cm^3
• Polarizability: 18.643272 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205 °C(lit.); 203-205°C
• Partition Coefficient: 2.239

Safety Information

• Storage Warning: IRRITANT
• RTECS: DL1225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• 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+%; 97%
• Empirical Formula (Hill Notation): C7H5ClN2S

DETAILS

Sigma Aldrich - 133434

Packaging
25 g in poly bottle
5 g in glass bottle