CAS 16315-59-6 4-(Dimethylamino)phenyl isocyanate (HCID 2733372)

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Basic information

CAS: 16315-59-6
Standard SMILES: CN(C)c1ccc(N=C=O)cc1
InChIKey: YZEHDFBYSOKBED-UHFFFAOYSA-N
Molecular formula: C9H10N2O
Average molar mass: 162.19 g/mol
Monoisotopic mass: 162.07931294

Names & identifiers

Preferred name: 4-(Dimethylamino)phenyl isocyanate
IUPAC: 4-isocyanato-N,N-dimethylaniline
English name: 4-DIMETHYLAMINOPHENYL ISOCYANATE
Molecular formula: C9H10N2O
Molecular weight: 162.19

Names & synonyms

4-(Dimethylamino)phenyl isocyanateRefChem:515984626-663-116315-59-64-isocyanato-N,N-dimethylaniline4-DIMETHYLAMINOPHENYL ISOCYANATE4-DimethlaminophenylisocyanateBenzenamine, 4-isocyanato-N,N-dimethyl-MFCD00673054(4-isocyanato-phenyl)-dimethyl-amine4-Dimethlaminophenyl isocyanate4-Isocyanato-N,N-dimethyl-benzenamine

Show more names

4-(Dimethylamino)phenyl isocyanate,97%4-(DIMETHYLAMINO)PHENYL ISOCYANATE 97%4-(Dimethylamino)phenyl isocyanate, GC 97%4-(DiMethylaMino)phenyl isocyanate, 97% 500MG4-DIMETHYLAMINOPHENYL ISOCYANATE ISO 9001：2015 REACH

4-dimethylaminophenylisocyanateSCHEMBL1639924-dimethylamino-phenylisocyanate4-Isocyanato-N,N-dimethylanilin4-(dimethylamino)benzenisocyanate4-(dimethylamino)phenylisocyanate4-dimethylamino phenyl isocyanate4-dimethylamino-phenyl-isocyanate

Database identifiers

CAS: 16315-59-6
PubChem CID: 2733372
DTXSID: DTXSID90369870
EC Number: 626-663-1
Nikkaji: J2.164.453F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 32.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 36 · 36-40 °C(lit.)
Boiling point: 66 °C0.3 · 66 °C0.3 mm Hg(lit.)
Density: 1.1436 · 1.1436 (rough estimate)
refractive index: 1.56 · 1.5600 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · -20°C
pka: 4.34 · 4.34±0.24(Predicted)
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
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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

wgk: 3
ridadr: UN 3335
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
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)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

General Description4-(Dimethylamino)phenyl isocyanate, also known as 4-isocyanato-N,N-dimethylaniline, is an organic building block containing an isocyanate group. Its freezing point, density and refractive index are 311.15K, 1.1436g/cm3 and 1.5600 respectively. The mechanism of hydrolysis of 4-(dimethylamino)phenyl isocyanate has been studied.