1-chloro-2-isocyanato-3,5-dimethylbenzene

• ChemBase ID: 151755
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: Cc1cc(c(c(c1)Cl)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C9H8ClNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
• InChIKey: GRPKAFNBYGDGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanato-3,5-dimethylbenzene
• IUPAC Traditional name: 1-chloro-2-isocyanato-3,5-dimethylbenzene
• Synonyms: 2-Chloro-4,6-dimethylphenyl isocyanate; 2-氯-4,6-二甲苯基异氰酸酯

Database IDs

• CAS Number: 124421-12-1
• MDL Number: MFCD03701589
• PubChem SID: 24880458; 162245905
• PubChem CID: 4380229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5136888
• LogD (pH = 7.4): 3.5136888
• Log P: 3.5136888
• Molar Refractivity: 50.0172 cm^3
• Polarizability: 18.0734 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-27 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C6H2ClNCO

DETAILS

Sigma Aldrich - 568953

Packaging
1 g in glass bottle