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

• ChemBase ID: 14388
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: c1(c2cc(ccc2)N)nc2c(s1)cccc2
• Canonical SMILES: Nc1cccc(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H10N2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2
• InChIKey: MKMRZZJJDIBAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)aniline
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)aniline
• Synonyms: 3-(2-Benzothiazolyl)aniline; 3-Benzothiazol-2-yl-phenylamine; 3-(benzo[d]thiazol-2-yl)aniline; 3-(1,3-benzothiazol-2-yl)aniline; 3-(2-苯并噻唑基)苯胺

Database IDs

• CAS Number: 41230-21-1
• MDL Number: MFCD00579111
• PubChem SID: 160977695
• PubChem CID: 720999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3039002
• LogD (pH = 7.4): 3.3092475
• Log P: 3.3093162
• Molar Refractivity: 76.9307 cm^3
• Polarizability: 27.10483 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 138 - 140°C
• Partition Coefficient: 3.018
• Hydrophobicity(logP): 3.145

Safety Information

• Storage Warning: IRRITANT
• RTECS: CX9852800
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 90%; 95%; 96%; 97%