2-(1,3-benzothiazol-2-yl)acetonitrile

• ChemBase ID: 81573
• Molecular Formular: C9H6N2S
• Molecular Mass: 174.22234
• Monoisotopic Mass: 174.0251692
• SMILES: n1c(sc2c1cccc2)CC#N
• Canonical SMILES: N#CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
• InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)acetonitrile
• Synonyms: 2-Cyanomethyl-1,3-benzothiazole; 2-(Cyanomethyl)benzothiazole; 2-Benzothiazoleacetonitrile; 2-(benzo[d]thiazol-2-yl)acetonitrile; 2-(1,3-benzothiazol-2-yl)acetonitrile; 2-(Cyanomethyl)-1,3-benzothiazole; (1,3-Benzothiazol-2-yl)acetonitrile; Benzothiazol-2-yl-acetonitrile; 苯并噻唑-2-乙腈

Database IDs

• CAS Number: 56278-50-3
• MDL Number: MFCD00051633
• Beilstein Number: 128460
• PubChem SID: 24868043; 162068692
• PubChem CID: 342465

CALCULATED PROPERTIES

• Acid pKa: 11.004024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1867018
• LogD (pH = 7.4): 2.1866057
• Log P: 2.1867137
• Molar Refractivity: 46.8928 cm^3
• Polarizability: 19.147646 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C; 98-101 °C(lit.); 99-103°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2S

DETAILS

Sigma Aldrich - 443042

Packaging
1, 5 g in glass bottle