2-chloro-4-isothiocyanato-1-methylbenzene

• ChemBase ID: 295535
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: Cc1ccc(cc1Cl)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H6ClNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
• InChIKey: PQLHTYDGCDDPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isothiocyanato-1-methylbenzene
• IUPAC Traditional name: 2-chloro-4-isothiocyanato-1-methylbenzene
• Synonyms: 3-Chloro-p-tolyl isothiocyanate; 3-Chloro-4-methylphenyl isothiocyanate; 3-氯-4-甲基异硫氰酸苯酯

Database IDs

• CAS Number: 19241-37-3
• EC Number: 000-000-0
• MDL Number: MFCD00022057
• Beilstein Number: 2803098
• PubChem SID: 180681066
• PubChem CID: 140505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1125355
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.650043 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127°C/8mm
• Density: 1.240
• Refractive Index: 1.6500

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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%