4-bromo-2-methylbenzene-1-carbothioamide

• ChemBase ID: 52295
• Molecular Formular: C8H8BrNS
• Molecular Mass: 230.12482
• Monoisotopic Mass: 228.95608226
• SMILES: C(=S)(c1c(cc(cc1)Br)C)N
• Canonical SMILES: Brc1ccc(c(c1)C)C(=S)N
• InChI: InChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: KANLQQZRNHDXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-bromo-2-methylbenzenecarbothioamide
• Synonyms: 4-Bromo-2-methylthiobenzamide; 4-Bromo-2-methylthiobenzamide; 4-溴-2-甲基硫代苯甲酰胺

Database IDs

• CAS Number: 397845-03-3
• MDL Number: MFCD09025669
• PubChem SID: 162057058
• PubChem CID: 45040716

CALCULATED PROPERTIES

• Acid pKa: 12.721903
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9959297
• LogD (pH = 7.4): 2.9959316
• Log P: 2.9959297
• Molar Refractivity: 55.7913 cm^3
• Polarizability: 21.012177 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C8H8BrNS

DETAILS

Sigma Aldrich - 684740

Packaging
1 g in glass bottle