4-(6-methyl-1,3-benzothiazol-2-yl)aniline

• ChemBase ID: 21525
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
• InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-1,3-benzothiazol-2-yl)aniline
• IUPAC Traditional name: 4-(6-methyl-1,3-benzothiazol-2-yl)aniline
• Synonyms: 4-(6-methylbenzo[d]thiazol-2-yl)aniline; 2-(4-Aminophenyl)-6-methylbenzothiazole; Dehydrothiotoluidine; 4-(6-Methyl-2-benzothiazolyl)aniline; 4-(6-Methyl-1,3-benzothiazol-2-yl)phenylamine; 4-(6-methyl-1,3-benzothiazol-2-yl)aniline; 2-(4-Aminophenyl)-6-methylbenzothiazole; 2-(4-氨基苯基)-6-甲基苯并噻唑; 脱氢硫甲苯胺; 4-(6-甲基-2-苯并噻唑)苯胺

Database IDs

• CAS Number: 92-36-4
• EC Number: 202-150-4
• MDL Number: MFCD00005780
• Beilstein Number: 175967
• PubChem SID: 160984832
• PubChem CID: 7087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.820612
• LogD (pH = 7.4): 3.8227105
• Log P: 3.8227375
• Molar Refractivity: 81.9719 cm^3
• Polarizability: 28.859741 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-193 °C; 188-193 °C(lit.); 194 - 196°C
• Boiling Point: 434 °C(lit.)
• Hydrophobicity(logP): 3.644

Safety Information

• Storage Warning: IRRITANT
• RTECS: DL2820000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C14H12N2S

DETAILS

Sigma Aldrich - 09230

Caution
may discolor to brown on storage