1-Isocyanato-4-methoxybenzene
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Basic information
- CAS
5416-93-3- Standard SMILES
COc1ccc(N=C=O)cc1- InChIKey
FMDGXCSMDZMDHZ-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767847
Names & identifiers
- Preferred name
- 1-Isocyanato-4-methoxybenzene
- IUPAC
- 1-isocyanato-4-methoxybenzene
- English name
- 4-Methoxyphenyl isocyanate
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
4-Methoxyphenyl isocyanate5416-93-31-Isocyanato-4-methoxybenzeneBenzene, 1-isocyanato-4-methoxy-p-Methoxyphenyl isocyanatep-Anisyl isocyanateIsocyanic acid, p-methoxyphenyl esterC50O5096NCNSC 7321NSC-7321EINECS 226-513-14-ISOCYANATOANISOLE
Show more names
4-Methoxyphenyl isoc4-Methoxyphenyl isocyatep-Methoxyphenyl 1socyanate4-Methoxyisocyanatobenzene
4-ANISYL ISOCYANATEANISOLE, P-ISOCYANATO-DTXSID6063854FMDGXCSMDZMDHZ-UHFFFAOYSA-RefChem:433332DTXCID3041615226-513-1InChI=1/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
Database identifiers
- CAS
5416-93-3- PubChem CID
- 79443
- DTXSID
DTXSID6063854- UNII
- C50O5096NC
- EC Number
- 226-513-1
- Nikkaji
- J217.988A
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 101 °C · 101 °C
- Boiling point
- 106 · 106-110 °C16 mm Hg(lit.)
- Density
- 1.151 g/mL · 1.151 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.548(lit.)
- Flash point
- 209 °F · 209 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- soluble in Chloroform, Methanol
- form
- Liquid
- Specific Gravity
- 1.151 · 1.151
- color
- Clear colorless
- Sensitive
- Moisture Sensitive
- BRN
- 471920 · 471920
- InChI
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 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- F
- 10-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 29291090
- risk_code
- 20/21/22-34-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45-37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-4-methoxy-: INACTIVE
Applications
Uses4-Methoxyphenyl isocyanate has been used in the preparation of:6H-indolo[2,3-b]quinolines1-[2-(2-furyl)-8-methyl-9-substituted-8H-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c] pyrimidin-5-yl]-3-(4-methoxyphenyl)urea
General DescriptionCyclotrimerization of 4-methoxyphenyl isocyanate by CO2-protected N-heterocyclic carbenes based on tetrahydropyrimidin-2-ylidenes has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
189 records
Compound notes
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