(2-bromophenyl)thiourea

• ChemBase ID: 52057
• Molecular Formular: C7H7BrN2S
• Molecular Mass: 231.11288
• Monoisotopic Mass: 229.95133123
• SMILES: N(C(=S)N)c1c(cccc1)Br
• Canonical SMILES: NC(=S)Nc1ccccc1Br
• InChI: InChI=1S/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: QIGMVYSPXPXCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)thiourea
• IUPAC Traditional name: 2-bromophenylthiourea
• Synonyms: 1-(2-Bromophenyl)-2-thiourea; N-(2-Bromophenyl)thiourea; 1-(2-Bromophenyl)-2-thiourea; N-(2-bromophenyl)thiourea; N-(2-溴苯基)硫脲; 1-(2-溴苯基)-2-硫脲

Database IDs

• CAS Number: 5391-30-0
• MDL Number: MFCD00041146
• Beilstein Number: 2718427
• PubChem SID: 24881148; 162056820
• PubChem CID: 2735618

CALCULATED PROPERTIES

• Acid pKa: 9.313764
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5359695
• LogD (pH = 7.4): 2.531032
• Log P: 2.536033
• Molar Refractivity: 55.2114 cm^3
• Polarizability: 20.618359 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C; 125 - 127°C; 125°C; 125-129 °C(lit.)
• Hydrophobicity(logP): 1.35

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-38-43
• Safety Statements: 22-28-36/37/39-45; 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H317
• GHS Precautionary statements: P280F-P309-P310; P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H7BrN2S

DETAILS

Sigma Aldrich - 586986

Packaging
5 g in glass bottle