2-isocyanato-1-methyl-3-(propan-2-yl)benzene

• ChemBase ID: 151095
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: Cc1cccc(c1N=C=O)C(C)C
• Canonical SMILES: O=C=Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C11H13NO/c1-8(2)10-6-4-5-9(3)11(10)12-7-13/h4-6,8H,1-3H3
• InChIKey: PGHDAVZHFWFZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1-methyl-3-(propan-2-yl)benzene
• IUPAC Traditional name: 2-isocyanato-1-isopropyl-3-methylbenzene
• Synonyms: 2-Isopropyl-6-methylphenyl isocyanate; 2-异丙基-6-甲基苯基异氰酸酯; 2-异丙基-6-甲基苯基 异氰酸酯

Database IDs

• CAS Number: 102561-43-3
• MDL Number: MFCD00019911
• Beilstein Number: 6368845
• PubChem SID: 24871441; 162245253
• PubChem CID: 4524691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.641232
• LogD (pH = 7.4): 3.641232
• Log P: 3.641232
• Molar Refractivity: 54.362 cm^3
• Polarizability: 19.846848 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92°C/3mm; 92 °C/3 mmHg(lit.)
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.008; 1.008 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38-42; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 478024

Packaging
1, 5 g in glass bottle