4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole

• ChemBase ID: 80663
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1nc(cs1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2
• InChIKey: DGHQOPZIGDRUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole
• Synonyms: 4-[4-(Bromomethyl)phenyl]-1,2,3-thiadiazole; 4-(1,2,3-Thiadiazol-4-yl)benzyl bromide; 4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole

Database IDs

• CAS Number: 163798-92-3
• MDL Number: MFCD00052102
• PubChem SID: 162067783
• PubChem CID: 2776454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.367796
• LogD (pH = 7.4): 3.3677964
• Log P: 3.3677964
• Molar Refractivity: 57.9706 cm^3
• Polarizability: 22.70151 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%