Dodecane, 1-isocyanato-

HCID 77873CAS 4202-38-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCCCN=C=O
InChIKey: YIDSTEJLDQMWBR-UHFFFAOYSA-N
Molecular formula: C13H25NO
Average molar mass: 211.34 g/mol
Monoisotopic mass: 211.19361442

Names & identifiers

Preferred name: Dodecane, 1-isocyanato-
IUPAC: 1-isocyanatododecane
English name: Dodecyl isocyanate
Molecular formula: C13H25NO
Molecular weight: 211.34

Names & synonyms

Dodecyl isocyanateDodecane, 1-isocyanato-EINECS 224-111-0DTXSID6063351RefChem:135416DTXCID3040019224-111-0YIDSTEJLDQMWBR-UHFFFAOYSA-N4202-38-41-Isocyanatododecanen-dodecylisocyanateMFCD00041744

Show more names

JACS-4202-38-4LAURYL ISOCYANATE1-isocyanato-dodecanDodecylIsocyanate>Dodecyl isocyanate,99%Dodecyl isocyanate 99%

Dodecylisocyanate1-dodecyl isocyanaten-dodecyl isocyanate1-Isocyanatododecane #Dodecyl isocyanate, 99%MN9EK69XA2A825722Isocyanic Acid Dodecyl Ester

Database identifiers

CAS: 4202-38-4
PubChem CID: 77873
DTXSID: DTXSID6063351
UNII: MN9EK69XA2
EC Number: 224-111-0
Nikkaji: J27.133K

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 11
Heavy atoms: 15
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 157 · 157-161 °C/21 mmHg (lit.)
Density: 0.877 g/mL · 0.877 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.441(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 0 · 0-10°C
form: clear liquid to slightly cloudy liquid
color: Colorless to Almost colorless
Water Solubility: negligible soluble
Sensitive: Moisture Sensitive
BRN: 1774823 · 1774823
CAS DataBase Reference: 4202 · 4202-38-4(CAS DataBase Reference)
EPA Substance Registry System: 1 · Dodecane, 1-isocyanato- (4202-38-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H318-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-41-42
Safety Statements: 26 · 26-36/37/39-45-37/39-23
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2929.1 · 2929.10.8090
HazardClass: 6.1 · 6.1
PackingGroup: III
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (86.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+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 53 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: 19-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23216

Hazard Classes and CategoriesAcute Tox. 4 (86.8%)

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 2929.10.8090
risk_code: 20/21/22-36/37/38-41-42
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
hazard_code: Xn
safety_code: 26-36/37/39-45-37/39-23
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H317-H318-H334-H335
REACH Registrations: Active
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338