1-chloro-2-isocyano-3-methylbenzene

• ChemBase ID: 139526
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: Cc1cccc(c1[N+]#[C-])Cl
• Canonical SMILES: [C-]#[N+]c1c(C)cccc1Cl
• InChI: InChI=1S/C8H6ClN/c1-6-4-3-5-7(9)8(6)10-2/h3-5H,1H3
• InChIKey: FUJFVLJRBCVMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyano-3-methylbenzene
• IUPAC Traditional name: 1-chloro-2-isocyano-3-methylbenzene
• Synonyms: 2-Chloro-6-methylphenyl isocyanide; 2-氯-6-苯甲基异腈

Database IDs

• CAS Number: 118923-96-9
• MDL Number: MFCD05664320
• PubChem SID: 24881499; 162233774
• PubChem CID: 16217466

CALCULATED PROPERTIES

• Acid pKa: 16.564844
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.8170155
• LogD (pH = 7.4): 0.8170155
• Log P: 0.8170155
• Molar Refractivity: 49.7854 cm^3
• Polarizability: 15.923214 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 58-62 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(CH3)NC

DETAILS

Sigma Aldrich - 594342

Packaging
1 g in glass bottle