1,3-benzothiazole-2-carbaldehyde

• ChemBase ID: 24624
• Molecular Formular: C8H5NOS
• Molecular Mass: 163.1964
• Monoisotopic Mass: 163.00918479
• SMILES: n1c(sc2c1cccc2)C=O
• Canonical SMILES: O=Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
• InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carbaldehyde
• IUPAC Traditional name: 1,3-benzothiazole-2-carbaldehyde
• Synonyms: Benzothiazole-2-carboxaldehyde; 2-Formyl-1,3-benzothiazole; 1,3-Benzothiazole-2-carboxaldehyde; 1,3-Benzothiazole-2-carbaldehyde; 苯并噻唑-2-甲醛

Database IDs

• CAS Number: 6639-57-2
• EC Number: None
• MDL Number: MFCD00526215
• PubChem SID: 160987931
• PubChem CID: 241608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.49221
• LogD (pH = 7.4): 2.4922118
• Log P: 2.4922118
• Molar Refractivity: 43.1767 cm^3
• Polarizability: 17.535643 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C; 73-75°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H5NOS

DETAILS

Sigma Aldrich - 707643

Packaging
1 g in glass bottle