2,5-dimethyl-1,3-benzothiazole

• ChemBase ID: 107523
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: Cc1ccc2sc(C)nc2c1
• Canonical SMILES: Cc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
• InChIKey: XHANCLXYCNTZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: benzothiazole, 2,5-dimethyl-
• Synonyms: 2,5-Dimethylbenzothiazole; 2,5-DIMETHYLBENZOTHIAZOLE; 2,5-二甲基苯并噻唑

Database IDs

• CAS Number: 95-26-1
• EC Number: 202-404-4
• MDL Number: MFCD00005796
• Beilstein Number: 116455
• PubChem SID: 162095094; 24846833
• PubChem CID: 7227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7467477
• LogD (pH = 7.4): 2.7499173
• Log P: 2.7499578
• Molar Refractivity: 46.6106 cm^3
• Polarizability: 19.162289 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.); 37-42°C; 38-41 °C
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• RTECS: DL3675000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22-36
• Safety Statements: 26-36; 26-36/37; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9NS

DETAILS

MP Biomedicals - 05204066

MP Biomedicals Rare Chemical collection