methyl 3-isocyanato-2-methylbenzoate

• ChemBase ID: 151810
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: Cc1c(cccc1N=C=O)C(=O)OC
• Canonical SMILES: O=C=Nc1cccc(c1C)C(=O)OC
• InChI: InChI=1S/C10H9NO3/c1-7-8(10(13)14-2)4-3-5-9(7)11-6-12/h3-5H,1-2H3
• InChIKey: MATKDXXVIXCUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isocyanato-2-methylbenzoate
• IUPAC Traditional name: methyl 3-isocyanato-2-methylbenzoate
• Synonyms: Methyl 3-isocyanato-2-methylbenzoate; 3-异氰酸-2-甲基苯甲酸甲酯

Database IDs

• CAS Number: 480439-28-9
• MDL Number: MFCD03701603
• PubChem SID: 24880477; 162245956
• PubChem CID: 3432358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3996997
• LogD (pH = 7.4): 2.3997
• Log P: 2.3997
• Molar Refractivity: 52.1965 cm^3
• Polarizability: 18.858557 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC(O)C6H3(CH3)NCO

DETAILS

Sigma Aldrich - 569151

Caution
Refrigerate
Packaging
1, 5 g in glass bottle