CAS 4877-14-9 Tetradecyl isocyanate (HCID 3485710)

Substructure search Find similar structures

Basic information

CAS: 4877-14-9
Standard SMILES: CCCCCCCCCCCCCCN=C=O
InChIKey: CSMJMAQKBKGDQX-UHFFFAOYSA-N
Molecular formula: C15H29NO
Average molar mass: 239.4 g/mol
Monoisotopic mass: 239.22491455

Names & identifiers

Preferred name: Tetradecyl isocyanate
IUPAC: 1-isocyanatotetradecane
English name: Tetradecyl isocyanate
Molecular formula: C15H29NO
Molecular weight: 239.4

Names & synonyms

Tetradecyl isocyanate4877-14-9DTXSID40392931RefChem:384068DTXCID50343792629-404-01-isocyanatotetradecanetetradecylisocyanate1-tetradecyl isocyanateMFCD002743521-tetradecylisocyanateTetradecane, 1-isocyanato-

Show more names

Myristyl isocyanateTetradecyl isocyanate 98%Tetradecyl isocyanate 97%1-Tetradecylisocyanate,97%

tetradecylisocyanatTetradecyl isocyanate, 97%SCHEMBL37419SCHEMBL4099541SCHEMBL4099543GEO-02243AKOS024257292AS-87250

Database identifiers

CAS: 4877-14-9
PubChem CID: 3485710
DTXSID: DTXSID40392931
EC Number: 629-404-0
Nikkaji: J1.744.249J

Properties

Computed structural properties

XLogP: 7.7
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 13
Heavy atoms: 17
Formal charge: 0
Complexity: 185

Physicochemical properties

Boiling point: 165 · 165-170 °C/1.4 mmHg (lit.)
Density: 0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Sensitive: Moisture Sensitive
BRN: 1781072 · 1781072
InChI: InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3
InChIKey: CSMJMAQKBKGDQX-UHFFFAOYSA-N
SMILES: C(N=C=O)CCCCCCCCCCCCC
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

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

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemistry & industry

Applications · 1 item

UsesSynthesis of hydrophobically modified ethoxylated non-isocyanate urethanes (HENIURs) and their use as rheology additives: Details the application of Tetradecyl isocyanate in the production of rheology additives, relevant for material science, especially in enhancing the properties of various materials (B Quienne et al., 2022).