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1-ヒドロキシシクロヘキサン-1-カルボニトリル

1-Cyano-1-hydroxycyclohexane

HCID 13610
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
931-97-5
標準SMILES
N#CC1(O)CCCCC1
InChIKey
ZDBRPNZOTCHLSP-UHFFFAOYSA-N
分子式
C7H11NO
平均分子量
125.17 g/mol
単同位体質量
125.08406397

概要

Cyclohexanone cyanohydrin is a brown solid. (NTP, 1992)

名称と識別子

優先名称
1-Cyano-1-hydroxycyclohexane
IUPAC
1-hydroxycyclohexane-1-carbonitrile
現地名
1-ヒドロキシシクロヘキサン-1-カルボニトリル
英語名
1-Hydroxy-1-cyclohexanecarbonitrile
分子式
C7H11NO
分子量
125.17

名称と別名

1-Hydroxycyclohexanecarbonitrile931-97-5Cyclohexanone cyanohydrin1-hydroxycyclohexane-1-carbonitrile1-Hydroxy-1-cyclohexanecarbonitrile1-Cyano-1-hydroxycyclohexaneCyclohexanone, cyanohydrinCyclohexanecarbonitrile, 1-hydroxy-1-HydroxycycloheptanecarbonitrileNSC 14493NSC 52190CCRIS 4608
名称をさらに表示
1-ヒドロキシ-1-シクロヘキサンカルボニトリル1-ヒドロキシ-1-シアノシクロヘキサン1-ヒドロキシシクロヘキサン-1-カルボニトリル1-ヒドロキシシクロヘキサンカルボニトリル1ヒドロキシ1シアノシクロヘキサンシクロヘキサノンシアノヒドリン1-HYDROXY-CYCLOHEXANECARBONITRILE213-246-01-Hydroxy-1-cyanocyclohexaneCyclohexanone cyanohydrin 98%1-Hydroxy-cyclohexancarbonitrilCyclohexanone cyanohydrin, 98%,1-hydroxy-cyclohexanecarbonitril1-Hydroxy-1-cyclohexancarbonitril
DTXSID2024878EINECS 213-246-0BRN 1634973AI3-37039ON43942N5PNSC-14493NSC-52190DTXCID304878

物性

構造計算による物性

XLogP
0.9
極性表面積
44 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
0
重原子数
9
形式電荷
0
複雑度
138

実験および物理化学的性質

SpringerMaterials PropertiesViscosity
Solubility10 to 50 mg/mL at 74.3 °F (NTP, 1992)
Boiling Point228 to 235 °F at 9 mmHg (NTP, 1992)
Melting Point93 to 97 °F (NTP, 1992)
Physical DescriptionCyclohexanone cyanohydrin is a brown solid. (NTP, 1992)

物理化学的性質

融点
32 · 32-35 °C (lit.)
沸点
132 °C/19 · 132 °C/19 mmHg (lit.)
比重(密度)
1.031 · 1.031
屈折率
1.4693 · 1.4693
闪点
230 °F · >230 °F
貯蔵温度
2 · 2-8°C
酸解離定数(Pka)
11.45 · 11.45±0.20(Predicted)
InChI
1S/C7H11NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-5H2
InChIKey
ZDBRPNZOTCHLSP-UHFFFAOYSA-N
SMILES
OC1(CCCCC1)C#N

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

DOT LabelPoison
Fire HazardsFlash point data regarding this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAlcohols and Polyols
Reactivity Profile · 1 件

CYCLOHEXANONE CYANOHYDRIN is an a-hydroxonitrile. Incompatible with acids; mixing nitriles with strong oxidizing acids can lead to violent reactions. Incompatible with oxidizing agents such as peroxides and epoxides. Mixing with bases can produce poisonous and flammable hydrogen cyanide. May be hydrolyzed exothermically in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). May react vigorously with reducing agents.

Air and Water ReactionsWater soluble. Reacts slowly with water (NTP, 1992).
Hazard Classes and CategoriesAcute Tox. 2 (100%)

化学と産業

用途と製造

General Manufacturing InformationCyclohexanecarbonitrile, 1-hydroxy-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用Cyclohexanone cyanohydrin was employed as substrate during high-throughput screening assay for hydroxynitrile lyase activity. It was used in preparation of 1-aminomethyl cyclohexanol via catalytic hydrogenation reaction.

一般的な説明Brown solid.

上流・下流製品情報

下流製品

1-hydroxycyclohexane-1-carboxamide1-ヒドロキシシクロヘキサンカルボン酸エチル1-(アミノメチル)-1-シクロヘキサノール

サプライヤー69 社

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

関連反応

3 件
反応記録を作成
HRID 1283569 の反応式
HRID 1283569生成物としてuspto-grants-1976_08
HRID 1730255 の反応式
HRID 1730255反応物としてuspto-grants-1976_11
HRID 1848055 の反応式
HRID 1848055反応物としてuspto-grants-2015_02

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
931-97-5
PubChem CID
13610
DTXSID
DTXSID2024878
ChEMBL
CHEMBL1569015
UNII
ON43942N5P
EC Number
213-246-0
Nikkaji
J48.538A
CAS データベース
931 · 931-97-5(CAS DataBase Reference)
EPAの化学物質情報
Cyclohexanone cyanohydrin (931-97-5)

安全と保護具

Fire FightingFires involving this compound can be controlled using dry chemical, carbon dioxide or Halon extinguishers. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
rtecs
GU7710000
ridadr
UN 2811 6.1/PG 2
risk_code
28
hazard_code
T+
safety_code
45
hazard_class
6.1
packing_group
II
Hazard Classifications
Acute Tox. 2 Oral
ストレージクラス
6.1B - Non-combustible acute toxic Cat. 1 and 2very toxic hazardous materials
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