6-methoxy-1,3-benzothiazole-2-carbonitrile

• ChemBase ID: 117972
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: n1c(sc2c1ccc(c2)OC)C#N
• Canonical SMILES: COc1ccc2c(c1)sc(n2)C#N
• InChI: InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
• InChIKey: DEWDWBYQOFXKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,3-benzothiazole-2-carbonitrile
• IUPAC Traditional name: 6-methoxy-1,3-benzothiazole-2-carbonitrile
• Synonyms: 6-Methoxy-2-benzothiazolecarbonitrile; 6-Methoxy-benzothiazole-2-carbonitrile; 2-Cyano-6-methoxybenzothiazole; 6-Methoxy-2-cyano-benzothiazole; 2-Cyano-6-methoxybenzothiazole; 6-Methoxybenzothiazole-2-carbonitrile; 6-甲氧基-2-苯并噻唑甲腈; 2-氰基-6-甲氧基苯并噻唑; 6-甲氧基苯并噻唑-2-腈

Database IDs

• CAS Number: 943-03-3
• MDL Number: MFCD00010537
• PubChem SID: 162089735; 24855838
• PubChem CID: 342109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1894417
• LogD (pH = 7.4): 2.1894417
• Log P: 2.1894417
• Molar Refractivity: 48.7907 cm^3
• Polarizability: 19.986052 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)
• Partition Coefficient: 0.346

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C9H6N2OS

DETAILS

Sigma Aldrich - 261858

Application
Luciferin intermediate.
Packaging
1 g in glass bottle