1-isocyanato-4-(propan-2-yl)benzene

• ChemBase ID: 27609
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(=Nc1ccc(cc1)C(C)C)=O
• Canonical SMILES: CC(c1ccc(cc1)N=C=O)C
• InChI: InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
• InChIKey: PJVRNNRZWASOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isocyanato-4-isopropylbenzene
• Synonyms: 1-Isocyanato-4-isopropylbenzene; 4-Isopropylphenyl isocyanate; 4-ISOPROPYLPHENYLISOCYANATE; 4-异丙基苯异氰酸酯; 4-异丙基苯基异氰酸酯

Database IDs

• CAS Number: 31027-31-3
• EC Number: 250-439-9
• MDL Number: MFCD00013880
• Beilstein Number: 2936403
• PubChem SID: 24867552; 160990916
• PubChem CID: 94416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1278105
• LogD (pH = 7.4): 3.1278107
• Log P: 3.1278107
• Molar Refractivity: 49.3208 cm^3
• Polarizability: 18.078745 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85°C/4mm; 85 °C/4 mmHg(lit.)
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 1.01 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.5210; n20/D 1.52(lit.)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38; 23/25-36/37/38-42
• Safety Statements: 23-26-36/37/39-45; 26-36
• TSCA Listed: false; 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: 98%
• Linear Formula: (CH3)2CHC6H4NCO

DETAILS

MP Biomedicals - 05216291

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 439959

Packaging
5 g in glass bottle