2-isocyanato-1,3-bis(propan-2-yl)benzene

• ChemBase ID: 100980
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(c(C(C)C)cccc1C(C)C)N=C=O
• Canonical SMILES: CC(c1cccc(c1N=C=O)C(C)C)C
• InChI: InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
• InChIKey: FEUFNKALUGDEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3-bis(propan-2-yl)benzene
• IUPAC Traditional name: 2-isocyanato-1,3-diisopropylbenzene
• Synonyms: 2,6-diisopropylphenyl isocyanate; 2,6-Diisopropylphenyl isocyanate; 2,6-DIISOPROPYLPHENYLISOCYANATE; 2,6-二异丙基苯基异氰酸酯; 2,6-二异丙基苯异氰酸酯

Database IDs

• CAS Number: 28178-42-9
• EC Number: 248-885-4
• MDL Number: MFCD00008882
• Beilstein Number: 2645721
• PubChem SID: 24863479; 162087860; 24858657
• PubChem CID: 92259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.37282
• LogD (pH = 7.4): 4.37282
• Log P: 4.37282
• Molar Refractivity: 63.5116 cm^3
• Polarizability: 23.53331 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117°C/10mm; 117 °C/10 mmHg(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 0.951; 0.951 g/mL at 25 °C(lit.)
• Refractive Index: 1.5180; n20/D 1.519; n20/D 1.519(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: CY8545000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3382; UN2206
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 22-26-37/38-41-42; 26-36/37/38-42
• Safety Statements: 23-26-28-36/37/39-45; 23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H330-H334-H335; H330-H302-H315-H335-H334-H318
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P260-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3382 6.1/PG 1

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: ≥90% (GC); 90%; 94%; 97%; 98%
• Grade: technical; technical grade
• Linear Formula: [(CH3)2CH]2C6H3NCO

DETAILS

MP Biomedicals - 05214423

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 376930

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 308218

Packaging
5, 25 g in glass bottle