2,6-dichloro-1,3-benzothiazole

• ChemBase ID: 70205
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: s1c(nc2c1cc(cc2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
• InChIKey: QDZGJGWDGLHVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,6-dichloro-1,3-benzothiazole
• Synonyms: 2,6-Dichlorobenzothiazole; 2,6-Dichloro-1,3-benzothiazole; 2,6-二氯苯并噻唑

Database IDs

• CAS Number: 3622-23-9
• EC Number: 222-819-4
• MDL Number: MFCD00044101
• Beilstein Number: 127749
• PubChem SID: 162035928; 24879345
• PubChem CID: 77176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6315289
• LogD (pH = 7.4): 3.6315308
• Log P: 3.6315308
• Molar Refractivity: 46.9594 cm^3
• Polarizability: 19.501413 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C; 96-100 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H3Cl2NS

DETAILS

Sigma Aldrich - 553670

Packaging
1, 5 g in glass bottle