(3-isothiocyanatopropyl)benzene

• ChemBase ID: 52011
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: C(CCc1ccccc1)N=C=S
• Canonical SMILES: S=C=NCCCc1ccccc1
• InChI: InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
• InChIKey: GRUOGLPIAPZLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-isothiocyanatopropyl)benzene
• IUPAC Traditional name: 3phenylpropylisothiocyanate
• Synonyms: 3-Phenylpropyl isothiocyanate; 3-Phenylpropyl isothiocyanate; 3-苯基丙基硫代异氰酸酯

Database IDs

• CAS Number: 2627-27-2
• EC Number: 220-094-9
• MDL Number: MFCD00041134
• Beilstein Number: 2209321
• PubChem SID: 162056774
• PubChem CID: 75815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.527353
• LogD (pH = 7.4): 3.527353
• Log P: 3.527353
• Molar Refractivity: 55.2977 cm^3
• Polarizability: 21.546825 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-160°C/12mm; 156-160°C/12mm
• Density: 1.07; 1.070
• Refractive Index: 1.5780

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 02193779

A synthetic compound which induces Phase II detoxifying enzymes and inhibits chemically induced carcinogenesis.

REFERENCES

• Wilkinson, J.T., et al., Carcinogenesis , 16 : 1011-15 (1995).