1-chloro-2-isothiocyanato-3-methylbenzene

• ChemBase ID: 52336
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: c1(c(cccc1C)Cl)N=C=S
• Canonical SMILES: S=C=Nc1c(C)cccc1Cl
• InChI: InChI=1S/C8H6ClNS/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3
• InChIKey: MLQPKPCDKLACIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanato-3-methylbenzene
• IUPAC Traditional name: 1-chloro-2-isothiocyanato-3-methylbenzene
• Synonyms: 2-Chloro-6-methylphenyl isothiocyanate; 3-Chloro-2-isothiocyanatotoluene

Database IDs

• CAS Number: 19241-34-0
• MDL Number: MFCD00039643
• PubChem SID: 162057099
• PubChem CID: 3731725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1125364
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.673145 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C/10mm; 135°C/10mm

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%