CAS 40411-25-4 2-Ethylphenyl isocyanate (HCID 583486)

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Basic information

CAS: 40411-25-4
Standard SMILES: CCc1ccccc1N=C=O
InChIKey: ZVFNUQWYLXXSJM-UHFFFAOYSA-N
Molecular formula: C9H9NO
Average molar mass: 147.17 g/mol
Monoisotopic mass: 147.06841391

Names & identifiers

Preferred name: 2-Ethylphenyl isocyanate
IUPAC: 1-ethyl-2-isocyanatobenzene
English name: 2-ETHYLPHENYL ISOCYANATE
Molecular formula: C9H9NO
Molecular weight: 147.17

Names & synonyms

2-Ethylphenyl isocyanate40411-25-4o-Ethylphenyl isocyanateDTXSID10342640RefChem:87004DTXCID70293720626-597-3ZVFNUQWYLXXSJM-UHFFFAOYSA-N1-Ethyl-2-isocyanatobenzene1-ethyl-2-isocyanato-benzeneMFCD000020132-ethylbenzenisocyanate

Show more names

2-Ethylphenyl isocyanate,99%2-ETHYLPHENYL ISOCYANATE 99%Benzene, 1-ethyl-2-isocyanato-1-ethyl-2-isocyanatobenzene(SALTDATA: FREE)

2-ethylphenylisocyanateBenzene, ethylisocyanato-2-eth-ylphenyl isocyanate2-ethyl phenyl isocyanate2-ethyl-phenyl isocyanateSCHEMBL932901-Ethyl-2-isocyanatobenzene #SCHEMBL3591773

Database identifiers

CAS: 40411-25-4
PubChem CID: 583486
DTXSID: DTXSID10342640
EC Number: 626-597-3

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 56 °C · 56°C 3mm
Density: 1.04 · 1.04
refractive index: 1.5278 · 1.5278-1.5298
Flash point: 78 °C · 78 °C
Sensitive: Moisture Sensitive
BRN: 3538910 · 3538910
CAS DataBase Reference: 40411 · 40411-25-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 227 · H227-H300-H315-H319-H330-H334-H335
Precautionary statements: 301 · P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a
Hazard Codes: Xn,Xi

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Safety data

ridadr: 2206
hs_code: 29291090
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: Xn,Xi
safety_code: 36/37/39-26-37/39-28-23
hazard_class: 6.1
packing_group: II
Hazard statements: H227-H300-H315-H319-H330-H334-H335
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a