4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 6990
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1c(scc1c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
• InChIKey: PYSJLPAOBIGQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: phenthiazamine
• Synonyms: 4-Phenyl-1,3-thiazol-2-amine; 4-Phenyl-2-thiazolamine; 2-Amino-4-phenylthiazole; 2-氨基-4-苯基噻唑

Database IDs

• CAS Number: 2010-06-2
• EC Number: 217-926-8
• MDL Number: MFCD00039680
• Beilstein Number: 128609
• PubChem SID: 24883222; 160970297
• PubChem CID: 40302

CALCULATED PROPERTIES

• Acid pKa: 16.703466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5049472
• LogD (pH = 7.4): 2.5202396
• Log P: 2.5204384
• Molar Refractivity: 50.2043 cm^3
• Polarizability: 20.192524 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 148-152°C; 149-152°C; 149-153 °C(lit.)
• Partition Coefficient: 2.088

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ2878000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25; 25-37/38-41
• Safety Statements: 26-36/37/39-45; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8N2S

DETAILS

Sigma Aldrich - 642754

Packaging
1, 5 g in glass bottle