Basic information
- CAS
1943-84-6- Standard SMILES
CCCCCCCCCCCCCCCCN=C=O- InChIKey
GFLXBRUGMACJLQ-UHFFFAOYSA-N- Molecular formula
- C17H33NO
- Average molar mass
- 267.4 g/mol
- Monoisotopic mass
- 267.25621468
Names & identifiers
- Preferred name
- Hexadecane, 1-isocyanato-
- IUPAC
- 1-isocyanatohexadecane
- English name
- HEXADECYL ISOCYANATE
- Molecular formula
- C17H33NO
- Molecular weight
- 267.45
Names & synonyms
Hexadecyl isocyanate1-IsocyanatohexadecaneHEXADECANE, 1-ISOCYANATO-EINECS 217-736-5DTXSID7062081RefChem:145950DTXCID1036090217-736-51943-84-6HEXADECylisoCYANATEMFCD00037048cetyl isocyanate
Show more names
HexadecylisocyanatIsocyanatohexadecane1-isocyanato-hexadecan1-isocyanato-HexadecaneHexadecyl isocyanate 97%Hexadecyl isocyanate,97%
C17H33NOhexadecyl-isocyanaten-hexadecyl isocyanateHexadecyl isocyanate, 97%SCHEMBL527174SCHEMBL2564975SCHEMBL3699927SCHEMBL3699929
Database identifiers
- CAS
1943-84-6- PubChem CID
- 74751
- DTXSID
DTXSID7062081- EC Number
- 217-736-5
- Nikkaji
- J56.113D
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 15
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Boiling point
- 186 · 186-188 °C/14 mmHg (lit.)
- Density
- 0.861 g/mL · 0.861 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.448(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 0 · 0-6°C
- InChI
- 1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
- InChIKey
- GFLXBRUGMACJLQ-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCN=C=O
- EPA Substance Registry System
- 1 · Hexadecane, 1-isocyanato- (1943-84-6)
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (34.2%): 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, P316, P317, P319, P320, 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 114 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexadecane, 1-isocyanato-
Status: Active Update: 08-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/32038
Hazard Classes and CategoriesAcute Tox. 4 (34.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2206 6.1/PG 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 23-26-28-37/39
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexadecane, 1-isocyanato-: ACTIVE
Suppliers57 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
湖北兴琰新材料科技有限公司
Related reactions
8 records
Compound notes
Loading…