CAS 20458-99-5 2,6-Diethylphenyl isocyanate (HCID 5153183)

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Basic information

CAS: 20458-99-5
Standard SMILES: CCc1cccc(CC)c1N=C=O
InChIKey: AUSRFKVPUCQCCN-UHFFFAOYSA-N
Molecular formula: C11H13NO
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.09971404

Names & identifiers

Preferred name: 2,6-Diethylphenyl isocyanate
IUPAC: 1,3-diethyl-2-isocyanatobenzene
English name: 2,6-Diethylphenyl isocyanate
Molecular formula: C11H13NO
Molecular weight: 175.23

Names & synonyms

2,6-Diethylphenyl isocyanate20458-99-5DTXSID80408929RefChem:83213DTXCID40359781623-188-1AUSRFKVPUCQCCN-UHFFFAOYSA-N1,3-diethyl-2-isocyanatobenzeneBenzene, 1,3-diethyl-2-isocyanato-2,6-Diethylphenylisocyanate1,3-Diethyl-2-isocyanato-benzeneMFCD00019912

Show more names

2,6-DIETHYLPHENYL ISOCYANATE, 98+%

CHEMBL1111982,6-diethylbenzenisocyanateSCHEMBL14577392,6-Diethylphenyl isocyanate, 98%BDBM50409550AKOS009158262DB-126731ST50825075

Database identifiers

CAS: 20458-99-5
PubChem CID: 5153183
DTXSID: DTXSID80408929
ChEMBL: CHEMBL111198
EC Number: 623-188-1
Nikkaji: J267.194H

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 21 ° · 21°
Boiling point: 115 °C1 · 115 °C1 mm Hg(lit.)
Density: 1.014 g/mL · 1.014 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.528(lit.)
Flash point: 220 °F · 220 °F
form: liquid
color: Clear, almost colourless
Sensitive: Moisture Sensitive
BRN: 2641462 · 2641462
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 208 · EUH208-H301-H315-H319-H330-H334-H335
Precautionary statements: 260 · P260-P301+P310-P284-P362+P364
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.