1-[(1R)-1-isothiocyanatoethyl]-3-methoxybenzene

• ChemBase ID: 302649
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: C[C@H](c1cccc(c1)OC)N=C=S
• Canonical SMILES: S=C=N[C@@H](c1cccc(c1)OC)C
• InChI: InChI=1S/C10H11NOS/c1-8(11-7-13)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3/t8-/m1/s1
• InChIKey: VLULNKVRCHBYJM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-1-isothiocyanatoethyl]-3-methoxybenzene
• IUPAC Traditional name: 1-[(1R)-1-isothiocyanatoethyl]-3-methoxybenzene
• Synonyms: (S)-(+)-1-(3-Methoxyphenyl)ethyl isothiocyanate; (S)-(+)-1-(3-甲氧基苯基)乙基 硫代异氰酸酯

Database IDs

• CAS Number: 737000-99-6
• EC Number: 000-000-0
• MDL Number: MFCD05664056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.053027
• LogD (pH = 7.4): 3.053027
• Log P: 3.053027
• Molar Refractivity: 56.8237 cm^3
• Polarizability: 22.255539 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.120
• Refractive Index: 1.5800

Safety Information

• Storage Warning: 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: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%