Octadecyl isocyanate (HCID 66988)

名称と識別子

優先名称: Octadecyl isocyanate
IUPAC: 1-isocyanatooctadecane
現地名: イソシアン酸オクタデシル
英語名: Octadecyl isocyanate
分子式: C19H37NO
分子量: 295.5

名称と別名

Octadecyl isocyanateOctadecane, 1-isocyanato-EINECS 204-019-7BRN 1791451DTXSID3038727EC 204-019-74-04-00-00834 (Beilstein Handbook Reference)RefChem:167704DTXCID1018727204-019-7QWDQYHPOSSHSAW-UHFFFAOYSA-N112-96-9

名称をさらに表示

イソシアン酸オクタデシル1-イソシアナトオクタデカンイソシアン酸オクタデシルモンズルOオクタデシルイソシアナートイソシアン酸ステアリルステアリルイソシアナートオクタデシルイソシアネトオクタデシルイソシアネ-トオクタデシルイソシアネートodioi75%ISOCYANIC ACID N-OCTADECYL ESTERmonduroTonco-70baykanoloi

1-IsocyanatooctadecaneStearyl isocyanateMondur O1-Octadecyl isocyanateBaykanol OIn-Octadecyl isocyanateBykanol OIMillionate O

データベース識別子

CAS: 112-96-9
PubChem CID: 66988
DTXSID: DTXSID3038727
UNII: QQ297B5H72
EC Number: 204-019-7
Nikkaji: J49.699E

物性

構造計算による物性

XLogP: 9.8
極性表面積: 29.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 17
重原子数: 21
形式電荷: 0
複雑度: 234

実験および物理化学的性質

Physical DescriptionLiquid; CBI

物理化学的性質

融点: 15 · 15-16 °C (lit.)
沸点: 172 · 172-173 °C/5 mmHg (lit.)
比重(密度): 0.847 g/mL · 0.847 g/mL at 25 °C (lit.)
蒸気圧: 1 mm · 1 mm Hg ( 154 °C)
屈折率: 20 · n20/D 1.45(lit.)
闪点: 365 °F · 365 °F
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Benzene,Toluene
外見: powder to lump to clear liquid
色: White or Colorless to Almost white or Almost colorless
比重: 0.86 · 0.86
InChI: 1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey: QWDQYHPOSSHSAW-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCCCCN=C=O
CAS データベース: 112 · 112-96-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · Octadecane, 1-isocyanato-(112-96-9)
EPAの化学物質情報: 1 · Octadecane, 1-isocyanato- (112-96-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (29.2%): 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, 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 144 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Octadecane, 1-isocyanato-

Octadecane, 1-isocyanato- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecane, 1-isocyanato- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10335

Hazard Classes and CategoriesAcute Tox. 4 (29.2%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: NR0140000
ridadr: UN 2206 6.1/PG 3
毒性: LD50 intravenous in mouse: 100mg/kg
hs_code: 29291090
risk_code: 20/21/22-36/37/38-43
化審法: (2)-1692
消防法: 危-4-4-III
hazard_code: Xn
safety_code: 26-36/37-45
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

U.S. Production2023: 2,500,000 - <4,000,000 lb

Consumer UsesOther

Industry UsesSurface modifier

General Manufacturing Information · 2 件

Printing Ink Manufacturing

Octadecane, 1-isocyanato-: ACTIVE

応用分野

用途有機合成原料。

使用Octadecyl Isocyanate is a useful reagent for the surface modification of poly(Me methacrylate) (PMMA) to form PMMA surfaces terminated with well-ordered and highly crystalline octadecane chains.