3-(2-methyl-1,3-thiazol-4-yl)aniline

• ChemBase ID: 11174
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(csc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3
• InChIKey: CPHZPWZSSBCSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)aniline
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)aniline
• Synonyms: 3-(2-Methyl-1,3-thiazol-4-yl)aniline; 3-(2-Methyl-thiazol-4-yl)-phenylamine; 3-(2-methylthiazol-4-yl)aniline; 2-Methyl-4-(3-aminophenyl)thiazole; 4-(3-Aminophenyl)-2-methylthiazole; 2-甲基-4-(3-氨基苯基)噻唑; 3-(2-甲基-1,3-噻唑-4-基)苯胺

Database IDs

• CAS Number: 89250-34-0
• MDL Number: MFCD02579873
• PubChem SID: 24883213; 160974481
• PubChem CID: 736535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9512564
• LogD (pH = 7.4): 1.9591515
• Log P: 1.9592531
• Molar Refractivity: 55.1717 cm^3
• Polarizability: 21.96319 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.); 102-106°C; 96 - 98°C
• Partition Coefficient: 1.795
• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H10N2S

DETAILS

Sigma Aldrich - 642630

Packaging
1, 5 g in glass bottle