methyl 2-(4-isothiocyanatophenyl)acetate

• ChemBase ID: 58041
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C(=Nc1ccc(CC(=O)OC)cc1)=S
• Canonical SMILES: COC(=O)Cc1ccc(cc1)N=C=S
• InChI: InChI=1S/C10H9NO2S/c1-13-10(12)6-8-2-4-9(5-3-8)11-7-14/h2-5H,6H2,1H3
• InChIKey: YJVMZRQLTVUMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-isothiocyanatophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-isothiocyanatophenyl)acetate
• Synonyms: Methyl (4-isothiocyanatophenyl)acetate

Database IDs

• MDL Number: MFCD03759881
• PubChem SID: 162062804
• PubChem CID: 3878388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7787118
• LogD (pH = 7.4): 2.7787135
• Log P: 2.7787135
• Molar Refractivity: 59.1976 cm^3
• Polarizability: 22.306671 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false