4-chloro-2-isothiocyanato-1-methoxybenzene

• ChemBase ID: 85807
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: N(=C=S)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1N=C=S)Cl
• InChI: InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3
• InChIKey: WGLDKQQXEWPFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-isothiocyanato-1-methoxybenzene
• IUPAC Traditional name: 4-chloro-2-isothiocyanato-1-methoxybenzene
• Synonyms: 5-Chloro-2-methoxyphenyl isothiocyanate; 4-Chloro-2-isothiocyanatoanisole; 4-Chloro-2-isothiocyanato-1-methoxybenzene; 5-Chloro-2-methoxyphenyl isothiocyanate; 5-氯-2-甲氧基苯基硫代异氰酸酯

Database IDs

• CAS Number: 63429-99-2
• EC Number: 000-000-0
• MDL Number: MFCD00041073
• Beilstein Number: 2719683
• PubChem SID: 162072923
• PubChem CID: 737165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4414442
• LogD (pH = 7.4): 3.4414444
• Log P: 3.4414444
• Molar Refractivity: 54.3889 cm^3
• Polarizability: 20.405552 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C; 56-59°C
• Boiling Point: 164-165°C; 164-165°C

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%