11-シアノウンデカン酸

11-Cyanoundecanoic acid

HCID 79879CAS 5810-18-4

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CCCCCCCCCCCC(=O)O
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
分子式: C12H21NO2
平均分子量: 211.3 g/mol
単同位体質量: 211.15722891

名称と識別子

優先名称: 11-Cyanoundecanoic acid
IUPAC: 11-cyanoundecanoic acid
現地名: 11-シアノウンデカン酸
英語名: 11-Cyano-1-undecanoic acid
分子式: C12H21NO2
分子量: 211.3

名称と別名

11-Cyanoundecanoic acid5810-18-4Undecanoic acid, 11-cyano-UNII-2B6O27O3HO2B6O27O3HOEINECS 227-373-4NSC-59854DTXSID40206827NSC 59854RefChem:77800DTXCID70129318227-373-4

名称をさらに表示

11-シアノウンデカン酸１１シアノウンデカン酸CUA

11-CYANO-1-UNDECANOIC ACID11-CYANO-1-UNDECANOICACIDMFCD00002731NSC5985411-cyano-undecanoic acidSCHEMBL609292orb317648811-Cyanoundecanoic acid, 97%

データベース識別子

CAS: 5810-18-4
PubChem CID: 79879
DTXSID: DTXSID40206827
UNII: 2B6O27O3HO
EC Number: 227-373-4
Nikkaji: J21.849I

物性

構造計算による物性

XLogP: 3.6
極性表面積: 61.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 10
重原子数: 15
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 57 °C · 57 °C
沸点: 381.7 · 381.7±15.0 °C(Predicted)
比重(密度): 0.984 · 0.984±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
InChI: InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCC#N

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P332+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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

化審法: 新規公示化学物質（2011年3月31日以前届出）

化学と産業

上流・下流製品情報

下流製品

12-アミノラウリン酸

サプライヤー15 社

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毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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