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

• ChemBase ID: 25248
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1c(scc1c1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: ZBRNKOLWXWMLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(4-bromophenyl)thiazole; 4-(4-Bromophenyl)-2-thiazolamine; 4-(4-Bromophenyl)-1,3-thiazol-2-amine; 2-Amino-4-(4-bromophenyl)-1,3-thiazole 98%; 2-Amino-4-(4-bromophenyl)thiazole; 2-氨基-4-(4-溴苯基)噻唑

Database IDs

• CAS Number: 2103-94-8
• MDL Number: MFCD00051953
• Beilstein Number: 153896
• PubChem SID: 24878017; 160988555
• PubChem CID: 620683

CALCULATED PROPERTIES

• Acid pKa: 16.70297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2737145
• LogD (pH = 7.4): 3.2889924
• Log P: 3.289191
• Molar Refractivity: 57.8271 cm^3
• Polarizability: 22.919773 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-186°C; 181-187°C; 183-187 °C(lit.)
• Partition Coefficient: 2.886

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7BrN2S

DETAILS

Sigma Aldrich - 534129

Packaging
5 g in glass bottle