1-isocyanato-3,5-dimethylbenzene

• ChemBase ID: 74036
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N(=C=O)c1cc(cc(c1)C)C
• Canonical SMILES: O=C=Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
• InChIKey: DZSGDHNHQAJZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3,5-dimethylbenzene
• IUPAC Traditional name: 1-isocyanato-3,5-dimethylbenzene
• Synonyms: 3,5-Dimethylphenyl isocyanate; 1-isocyanato-3,5-dimethylbenzene; 3,5-Dimethylphenyl isocyanate; 3,5-二甲基苯基异氰酸酯

Database IDs

• CAS Number: 54132-75-1
• EC Number: 258-987-0
• MDL Number: MFCD00013868
• Beilstein Number: 774958
• PubChem SID: 24864316; 162038955
• PubChem CID: 521488

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: 16.160652 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205°C; 205°C
• Flash Point: 183.2 °F; 83°C; 83°C(181°F); 84 °C
• Density: 1.045; 1.045 g/mL at 25 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.528(lit.)
• Vapor Pressure: 0.2 psi ( 20 °C)
• Partition Coefficient: 1.881

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Lachrymatory/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• 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: 23-26-27-28-37/39; 23-26-36/37-42
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (CH3)2C6H3NCO

DETAILS

MP Biomedicals - 05214597

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 390100

Packaging
5, 25 g in glass bottle
Application
Uses include linking with oligosaccharides and cyclodextrins for chiral chromatography stationary phases.1

REFERENCES

• Reaction with oligosaccharides and cyclodextrins gives 3,5-dimethylcarbamates which have been evaluated as chiral stationary phases for HPLC: J. Chromat., 628, 11 (1993); Bull. Chem. Soc. Jpn., 63, 3606 (1990).