Benzoyl isocyanate
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Basic information
- CAS
4461-33-0- Standard SMILES
O=C=NC(=O)c1ccccc1- InChIKey
LURYMYITPCOQAU-UHFFFAOYSA-N- Molecular formula
- C8H5NO2
- Average molar mass
- 147.13 g/mol
- Monoisotopic mass
- 147.0320284
Names & identifiers
- Preferred name
- Benzoyl isocyanate
- IUPAC
- benzoyl isocyanate
- English name
- BENZOYL ISOCYANATE
- Molecular formula
- C8H5NO2
- Molecular weight
- 147.13
Names & synonyms
Benzoyl isocyanate4461-33-0RW47ZKR2X7Methanone, 1-phenyl-1-isocyanato-EINECS 224-717-5NSC-246191DTXSID90196249NSC 246191BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACIDRefChem:118781DTXCID50118740224-717-5
Show more names
Benzoyl isocyanate-90%Benzoyl isocyanate (9CI)Benzoyl isocyanate, 90%, techBENZOYL ISOCYANATE, TECH., 90%Benzoyl isocyanate, pract., 95%Benzoyl isocyanate, tech., 90% 5GRBenzoyl isocyanate technical grade, 90%
LURYMYITPCOQAU-UHFFFAOYSA-NBenzoylisocyanateMFCD00002032oxophenylmethanisocyanatebenzoyl isocynatePhCONCONSC246191isocyanato-phenyl-methanone
Database identifiers
- CAS
4461-33-0- PubChem CID
- 78210
- DTXSID
DTXSID90196249- UNII
- RW47ZKR2X7
- EC Number
- 224-717-5
- Nikkaji
- J80.842C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 25.9 °C · 25.9°C
- Boiling point
- 94 · 94-96 °C21 mm Hg(lit.)
- Density
- 1.171 g/mL · 1.171 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5514(lit.)
- Flash point
- 162 °F · 162 °F
- storage temp.
- -20 °C · -20°C
- form
- Solid
- color
- Clear to hazy colorlessor white
- Sensitive
- Moisture Sensitive
- BRN
- 878595 · 878595
- InChI
- 1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
- InChIKey
- LURYMYITPCOQAU-UHFFFAOYSA-N
- SMILES
- O=C=NC(=O)c1ccccc1
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 (100%): 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 29291000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-27-28-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
UsesBenzoyl isocyanate was used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.
General DescriptionThe reaction mechanism of benzoyl isocyanate with 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
250 records
Compound notes
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