4-isocyanato-1,2-dimethylbenzene

• ChemBase ID: 138081
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Cc1ccc(cc1C)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
• InChIKey: AYCDBMRVKSXYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1,2-dimethylbenzene
• IUPAC Traditional name: 3,4-dimethylphenyl isocyanate
• Synonyms: 3,4-Dimethylphenyl isocyanate; 3,4-二甲基异氰酸苯酯

Database IDs

• CAS Number: 51163-27-0
• EC Number: 000-000-0
• MDL Number: MFCD00013867
• Beilstein Number: 775149
• PubChem SID: 24871511; 162232339
• PubChem CID: 4389663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9096441
• LogD (pH = 7.4): 2.9096441
• Log P: 2.9096441
• Molar Refractivity: 45.2124 cm^3
• Polarizability: 16.16017 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/2 mmHg(lit.); 85°C/2mm
• Flash Point: 197.6 °F; 92 °C; 92°C(197°F)
• Density: 1.051; 1.051 g/mL at 25 °C(lit.)
• Refractive Index: 1.5380; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38; 23/25-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H319-H335-H334-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P305 + P351 + P338
• 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%; 98%
• Linear Formula: (CH3)2C6H3NCO

DETAILS

Sigma Aldrich - 478458

Packaging
1 g in glass bottle