3-(4-bromobenzoyl)thiophen-2-amine

• ChemBase ID: 142360
• Molecular Formular: C11H8BrNOS
• Molecular Mass: 282.15632
• Monoisotopic Mass: 280.95099688
• SMILES: c1cc(ccc1C(=O)c1ccsc1N)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccsc1N
• InChI: InChI=1S/C11H8BrNOS/c12-8-3-1-7(2-4-8)10(14)9-5-6-15-11(9)13/h1-6H,13H2
• InChIKey: UEAXJDFGNXSVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzoyl)thiophen-2-amine
• IUPAC Traditional name: 3-(4-bromobenzoyl)thiophen-2-amine
• Synonyms: 2-Amino-3-(4-bromobenzoyl)thiophene; 2-氨基-3-(4-溴苯酰基)噻吩

Database IDs

• CAS Number: 399043-24-4
• MDL Number: MFCD03118409
• PubChem SID: 24883651; 162236590
• PubChem CID: 859627

CALCULATED PROPERTIES

• Acid pKa: 19.10077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9688635
• LogD (pH = 7.4): 3.9688635
• Log P: 3.9688635
• Molar Refractivity: 65.2224 cm^3
• Polarizability: 24.591442 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8BrNOS

DETAILS

Sigma Aldrich - 649406

Packaging
1 g in glass bottle