2,6-Diisopropylphenyl isocyanate
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Basic information
- CAS
28178-42-9- 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 propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
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)
- form
- Oil
- color
- Colourless
- Specific Gravity
- 0.951 · 0.951
- Sensitive
- Moisture Sensitive
- BRN
- 2645721 · 2645721
- Stability
- Moisture Sensitive
- LogP
- 1.57 at · 1.57 at 25℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
- risk_code
- 26-36/37/38-42-21/22
- Signal word
- Danger
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
Upstream raw materials
Downstream products
Related reactions
249 records
Compound notes
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