2,6-Diisopropylphenyl isocyanate

HCID 92259CAS 28178-42-9
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)c1cccc(C(C)C)c1N=C=O
InChIKey
FEUFNKALUGDEMQ-UHFFFAOYSA-N
Molecular formula
C13H17NO
Average molar mass
203.28 g/mol
Monoisotopic mass
203.13101416

Names & identifiers

Preferred name
2,6-Diisopropylphenyl isocyanate
IUPAC
2-isocyanato-1,3-di(propan-2-yl)benzene
English name
2,6-Diisopropylphenyl isocyanate
Molecular formula
C13H17NO
Molecular weight
203.28

Names & synonyms

2,6-Diisopropylphenyl isocyanate28178-42-92,6-DIISOPROPYLPHENYLISOCYANATEBenzene, 2-isocyanato-1,3-bis(1-methylethyl)-1,3-Bis(1-methylethyl)-2-isocyanatobenzeneIsocyanic acid, 2,6-diisopropylphenyl esterEINECS 248-885-4Benzene, 1,3-bis(1-methylethyl)-2-isocyanato-BRN 26457219F3446A37PDTXSID9051959EC 248-885-4
Show more names
2,6-Diisopropylphenyl2,6-DiisopropylphenyDiisopropylfenyliso-cyanat2,6-diisopropyl isocyanateDiisopropylphenyl isocyanatDiisopropyl phenyl isocyanate2,6-Diisopropylphenylisocyanato,o'-Diisopropylphenyl isocyanate
RefChem:445599DTXCID6030522248-885-42-isocyanato-1,3-di(propan-2-yl)benzene2-Isocyanato-1,3-diisopropylbenzeneMFCD000088822-Isocyanato-1,3-diisopropyl-benzene2,6-diisopropylphenylisocynate

Database identifiers

CAS
28178-42-9
PubChem CID
92259
DTXSID
DTXSID9051959
ChEMBL
CHEMBL109470
UNII
9F3446A37P
EC Number
248-885-4
Nikkaji
J250.668H

Properties

Computed structural properties

XLogP
5
Topological polar surface area
29.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
15

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point
117 °C10 · 117 °C10 mm Hg(lit.)
Density
0.951 g/mL · 0.951 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.519(lit.)
Flash point
225 °F · 225 °F
storage temp.
2 · 2-8°C
solubility
Chloroform, Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312 (69.8%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 632 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzene, 2-isocyanato-1,3-bis(1-methylethyl)-

Status: Active Update: 16-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5630

2,6-Diisopropylphenylisocyanate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F
19-21
wgk
2
tsca
TSCA listed
rtecs
CY8545000
ridadr
UN 3382 6.1/PG 1
hs_code
29299010

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 2-isocyanato-1,3-bis(1-methylethyl)-: ACTIVE

Applications

Uses2,6-Diisopropylphenyl isocyanate is used in the synthesis of pharmaceuticals, pesticides, and polymer materials.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

249 records
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Linked notes

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