1-isocyanato-3-methylbenzene

• ChemBase ID: 147109
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: Cc1cccc(c1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)C
• InChI: InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
• InChIKey: CPPGZWWUPFWALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-methylbenzene
• IUPAC Traditional name: 1-isocyanato-3-methylbenzene
• Synonyms: 3-Methylphenyl isocyanate; m-Tolyl isocyanate; 1-isocyanato-3-methylbenzene; 3-甲基苯异氰酸酯; 间甲苯异氰酸酯

Database IDs

• CAS Number: 621-29-4
• EC Number: 210-676-0
• MDL Number: MFCD00002021
• Beilstein Number: 386149
• PubChem SID: 24848598; 24889304; 162241300
• PubChem CID: 69303

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3962228
• LogD (pH = 7.4): 2.3962228
• Log P: 2.3962228
• Molar Refractivity: 40.1712 cm^3
• Polarizability: 14.396205 Å^3
• Polar Surface Area: 29.43 Å^2

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/12 mmHg(lit.); 75-76°C/12mm
• Flash Point: 149 °F; 65 °C; 65°C(149°F)
• Density: 1.033; 1.033 g/mL at 25 °C(lit.)
• Refractive Index: 1.5305; n20/D 1.5305(lit.); n20/D 1.532

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CZ6315000
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 2206; UN2206
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 22-23-36/37/38-42; 26-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 23-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H315-H319-H335-H334-H227; H315-H317-H319-H330-H334-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-P305 + P351 + P338-P310
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3C6H4NCO

DETAILS

Sigma Aldrich - 143626

Packaging
25 g in glass bottle