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

• ChemBase ID: 25246
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1c(scc1c1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H7ClN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: DWGWNNCHJPKZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-chlorophenyl)thiazol-2-amine; 2-AMINO 4(p-CHLORO)PHENYL THIAZOLE; 4-(4-Chlorophenyl)-2-thiazolamine; 4-(4-Chloro-phenyl)-thiazol-2-ylamine; 2-Amino-4-(4-chlorophenyl)thiazole; 4-(4-Chlorophenyl)-1,3-thiazol-2-amine; 2-Amino-4-(4-chlorophenyl)thiazole; 2-氨基-4-(4-氯苯基)噻唑

Database IDs

• CAS Number: 2103-99-3
• MDL Number: MFCD00047058
• Beilstein Number: 153889
• PubChem SID: 160988553; 24860638
• PubChem CID: 73241

CALCULATED PROPERTIES

• Acid pKa: 16.703558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1089902
• LogD (pH = 7.4): 3.1242843
• Log P: 3.124483
• Molar Refractivity: 55.0091 cm^3
• Polarizability: 22.039587 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C; 167 - 169°C; 168°C; 168-170°C; 169-171 °C(lit.)
• Partition Coefficient: 2.68
• Hydrophobicity(logP): 3.049

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XJ1026732
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-36; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C9H7ClN2S

DETAILS

Sigma Aldrich - 339369

Packaging
1 g in glass bottle