p-Isopropylphenyl isocyanate

HCID 94416

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Basic information

CAS: 31027-31-3
Standard SMILES: CC(C)c1ccc(N=C=O)cc1
InChIKey: PJVRNNRZWASOIT-UHFFFAOYSA-N
Molecular formula: C10H11NO
Average molar mass: 161.2 g/mol
Monoisotopic mass: 161.08406397

Names & identifiers

Preferred name: p-Isopropylphenyl isocyanate
IUPAC: 1-isocyanato-4-propan-2-ylbenzene
English name: 4-Isopropylphenyl isocyanate
Molecular formula: C10H11NO
Molecular weight: 161.2

Names & synonyms

4-Isopropylphenyl isocyanate31027-31-3p-Isopropylphenyl isocyanateEINECS 250-439-9DTXSID40184999EC 250-439-9RefChem:858098DTXCID30107490250-439-94-Isopropylphenylisocyanate1-Isocyanato-4-isopropyl-benzeneBenzene, 1-isocyanato-4-(1-methylethyl)-

Show more names

IPPIAKOS B028613ART-CHEM-BB B028613p-cumenylisocyanate4-Isopropylphenyl isp-Isopropylphenylisocyanat4-IsopropylphenylisocyanatP-ISOPROPYL PHENYL ISOCYANATE

1-isocyanato-4-isopropylbenzene1-isocyanato-4-propan-2-ylbenzeneMFCD000138801-isocyanato-4-(propan-2-yl)benzene4-(methylethyl)benzenisocyanate1-isocyanato-4-propan-2-yl benzene1-Isocyanato-4-(1-methylethyl)benzenep-isopropylphenylisocyanate

Database identifiers

CAS: 31027-31-3
PubChem CID: 94416
DTXSID: DTXSID40184999
UNII: 2R77N4F85Q
EC Number: 250-439-9
Nikkaji: J287.432F

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 85 °C4 · 85 °C4 mm Hg(lit.)
Density: 1.01 g/mL · 1.01 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.52(lit.)
Flash point: 195 °F · 195 °F
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 2936403 · 2936403
LogP: 4.05 at · 4.05 at 20℃
CAS DataBase Reference: 31027 · 31027-31-3(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Warning
Hazard statements: 227 · H227-H300-H315-H319-H330-H334-H335
Precautionary statements: 301 · P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a
Hazard Codes: Xn,Xi,T+
Risk Statements: 20 · 20/21/22-36/37/38-42-34-26
Safety Statements: 26 · 26-36-45-36/37/39-23
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 1 · 1
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291000 · 29291000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (55.6%): 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, P320, 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 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 19-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11378

Hazard Classes and CategoriesAcute Tox. 4 (55.6%)

Safety data

wgk: 1
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38-42-34-26
Signal word: Warning
Symbol(GHS): GHS06,GHS08
hazard_code: Xn,Xi,T+
safety_code: 26-36-45-36/37/39-23
hazard_class: 6.1
packing_group: III
Hazard statements: H227-H300-H315-H319-H330-H334-H335
REACH Registrations: Active
Precautionary statements: P301+P310a-P304+P340-P305+P351+P338-P320-P330-P405-P501a