CAS 56651-60-6 Isocyanic acid, p-methoxybenzyl- (HCID 187910)

Substructure search Find similar structures

Basic information

CAS: 56651-60-6
Standard SMILES: COc1ccc(CN=C=O)cc1
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Names & identifiers

Preferred name: Isocyanic acid, p-methoxybenzyl-
IUPAC: 1-(isocyanatomethyl)-4-methoxybenzene
English name: 4-Methoxybenzyl isocyanate
Molecular formula: C9H9NO2
Molecular weight: 163.17

Names & synonyms

56651-60-6p-Methoxybenzyl isocyanateIsocyanic acid, p-methoxybenzyl-DTXSID50205220RefChem:791720DTXCID501277114-Methoxybenzyl isocyanate1-(isocyanatomethyl)-4-methoxybenzene4-MethoxybenzylisocyanateMFCD00673064Benzene, 1-(isocyanatomethyl)-4-methoxy-(4-methoxyphenyl)methanisocyanate

Show more names

4-METHOXYBENZYL ISOCYANATE 98%4-Methoxybenzyl isocyanate ,98%1-(Isocyanatomethyl)-4-methoxybenzene, 4-(Isocyanatomethyl)phenyl methyl ether, 4-(Isocyanatomethyl)anisole

1-(isocyanatomethyl)-4-methoxy-benzenep-methoxybenzylisocyanatep-metoxybenzyl-isocyanate4-methoxybenyl isocyanatep-methoxybenzyl-isocyanate4-Methoxybenzyl isocyanate,SCHEMBL53724-Methoxybenzyl isocyanate,99%

Database identifiers

CAS: 56651-60-6
PubChem CID: 187910
DTXSID: DTXSID50205220
EC Number: 628-280-5
Nikkaji: J1.921.057J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Boiling point: 60 · 60-66 °C/0.6 mmHg (lit.)
Density: 1.143 g/mL · 1.143 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.433(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
SMILES: C1(CN=C=O)=CC=C(OC)C=C1
CAS DataBase Reference: 56651 · 56651-60-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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 5 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 2206PSN1B 6.1 / PGIII
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn,Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)

Chemistry & industry

Applications · 2 items

Uses4-Methoxybenzyl isocyanate (p-Methoxybenzyl isocyanate) may be used in the synthesis of 1-(4-methoxybenzyl)-3-{2-[(4-nitrophenyl)amino]ethyl}urea and 1-(4-methoxybenzyl)-3-{2-[(5-nitropyridin-2-yl)amino]ethyl} urea.It may be used in the multi-step synthesis of:diimidazodiazepine containing 5:7:5-fused heterocycle2-deoxy-2-ureido-D-ribo-hexulofuranosonamidebicyclic guanidine core of batzelladine A

General Description4-Methoxybenzyl isocyanate (PMBNCO), also known as p-methoxybenzyl isocyanate, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.