1-Isocyanato-4-methoxybenzene

HCID 79443CAS 5416-93-3
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1ccc(N=C=O)cc1
InChIKey
FMDGXCSMDZMDHZ-UHFFFAOYSA-N
Molecular formula
C8H7NO2
Average molar mass
149.15 g/mol
Monoisotopic mass
149.04767846

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 properties

XLogP
3
Topological polar surface area
38.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

189 records
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Linked notes

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