CAS 16205-98-4 3-Oxocyclohexane-1-carboxylic acid (HCID 2760252)

基本情報

CAS: 16205-98-4
標準SMILES: O=C1CCCC(C(=O)O)C1
InChIKey: WATQNARHYZXAGY-UHFFFAOYSA-N
分子式: C7H10O3
平均分子量: 142.15 g/mol
単同位体質量: 142.06299418

名称と識別子

優先名称: 3-Oxocyclohexane-1-carboxylic acid
IUPAC: 3-oxocyclohexane-1-carboxylic acid
現地名: 3-オキソ-1-シクロヘキサンカルボン酸
英語名: 3-Oxo-1-cyclohexanecarboxylic acid 96
分子式: C7H10O3
分子量: 142.15

名称と別名

3-oxocyclohexane-1-carboxylic AcidRefChem:504713849-253-63-oxocyclohexanecarboxylic acid16205-98-43-Oxo-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 3-oxo-MFCD013201723-Oxo-cyclohexanecarboxylic acidcyclohexanone-3-carboxylic acid3-OXO-1-CYCLOHEXANECARBOXYLIC ACID 963-OxocyclohexanecarboxylicAcid

名称をさらに表示

3-オキソ-1-シクロヘキサンカルボン酸3-オキソシクロヘキサンカルボン酸3-Carboxycyclohexan-1-one1-Carboxy-3-oxocyclohexane3-oxocyclohexanecarboxylate3-Ketocyclohexyl carboxylate3-Cyclohexanone carboxylic acidO**3-OXO-1-CYCLOHEXANECARBOXYLIC ACID3-Oxo-1-cyclohexanecarboxylic acid 96

SCHEMBL5357203-ketocyclohexanecarboxlic acid3-oxocyclohexane carboxylic acidDTXSID10375074WATQNARHYZXAGY-UHFFFAOYSA-NRAA205983-oxo-1-cyclohexane carboxylic acidSBB053439

データベース識別子

CAS: 16205-98-4
PubChem CID: 2760252
DTXSID: DTXSID10375074
EC Number: 849-253-6
Nikkaji: J2.929.439I

物性

構造計算による物性

XLogP: -0.1
極性表面積: 54.4 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: 1
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 76 °C · 76 °C
沸点: 309.7 · 309.7±35.0 °C(Predicted)
比重(密度): 1.233 · 1.233±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 4.72 · 4.72±0.20(Predicted)
色: White
InChI: InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChIKey: WATQNARHYZXAGY-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC(=O)C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

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

安全データ

wgk: 3
hs_code: 2918300090
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-Oxo-1-cyclohexanecarboxylic acid (3-oxocyclohexanecarboxylic acid) may be used in the preparation of 9-(4-chlorobenzoyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid by reacting with 4-chloro-N-(4-methoxyphenyl)benzohydrazide hydrochloride via Fischer indolization.

一般的な説明3-Oxo-1-cyclohexanecarboxylic acid is a cyclic keto acid that can be prepared starting from 2-acetoxy-1,4-ethoxycarbonylcyclohex-1-ne.