(2-bromothiophen-3-yl)methanamine

• ChemBase ID: 143567
• Molecular Formular: C5H6BrNS
• Molecular Mass: 192.07684
• Monoisotopic Mass: 190.9404322
• SMILES: c1csc(c1CN)Br
• Canonical SMILES: NCc1ccsc1Br
• InChI: InChI=1S/C5H6BrNS/c6-5-4(3-7)1-2-8-5/h1-2H,3,7H2
• InChIKey: SLKZUJBSIKGHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromothiophen-3-yl)methanamine
• IUPAC Traditional name: (2-bromothiophen-3-yl)methanamine
• Synonyms: (2-Bromo-3-thienyl)methylamine; 2-Bromo-3-thiophenemethylamine; 3-(Aminomethyl)-2-bromothiophene

Database IDs

• CAS Number: 157664-47-6
• MDL Number: MFCD02180914
• PubChem SID: 162237785
• PubChem CID: 2735586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0680966
• LogD (pH = 7.4): 0.29977408
• Log P: 1.8142048
• Molar Refractivity: 38.4199 cm^3
• Polarizability: 15.275476 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.657 g/mL at 25 °C
• Refractive Index: n20/D 1.610

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H6BrNS

DETAILS

Sigma Aldrich - 729248

Packaging
500 mg in glass bottle