4-(2,4-difluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 26253
• Molecular Formular: C9H6F2N2S
• Molecular Mass: 212.2191464
• Monoisotopic Mass: 212.02197564
• SMILES: n1c(c2c(cc(cc2)F)F)csc1N
• Canonical SMILES: Fc1ccc(c(c1)F)c1csc(n1)N
• InChI: InChI=1S/C9H6F2N2S/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: HKUPOLYVZQLXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-Difluorophenyl)-1,3-thiazol-2-amine; 2-Amino-4-(2,4-difluorophenyl)thiazole; 2-Amino-4-(2,4-difluorophenyl)-1,3-thiazole; 2-氨基-4-(2,4-二氟苯基)噻唑

Database IDs

• CAS Number: 105512-80-9
• MDL Number: MFCD00472891
• PubChem SID: 24885754; 160989560
• PubChem CID: 611370

CALCULATED PROPERTIES

• Acid pKa: 16.62973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7937937
• LogD (pH = 7.4): 2.8056884
• Log P: 2.8058422
• Molar Refractivity: 50.6371 cm^3
• Polarizability: 19.57209 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6F2N2S

DETAILS

Sigma Aldrich - 683280

Packaging
1 g in glass bottle