シクロブタンカルボン酸

Cyclobutanecarboxylic acid

HCID 19494CAS 3721-95-7

基本情報

標準SMILES
O=C(O)C1CCC1
InChIKey
TXWOGHSRPAYOML-UHFFFAOYSA-N
分子式
C5H8O2
平均分子量
100.12 g/mol
単同位体質量
100.0524295

名称と識別子

優先名称
Cyclobutanecarboxylic acid
IUPAC
cyclobutanecarboxylic acid
現地名
シクロブタンカルボン酸
英語名
Cyclobutanecarboxylic acid
分子式
C5H8O2
分子量
100.12

名称と別名

CYCLOBUTANECARBOXYLIC ACID3721-95-7Cyclobutylcarboxylic acidDTXSID3057725NSC 4535EINECS 223-072-7cyclobutane-1-carboxylic acidBRN 18167770RDJ7C51O0NSC-4535DTXCID40315144-09-00-00006 (Beilstein Handbook Reference)
名称をさらに表示
シクロブタンカルボン酸シクロブタン酸シクロブタンカルボン酸, 98+%cyclobutanecarboxylateobutanecarboxyLRing butyl forMateRARECHEM AL BO 0291Cyclo-butyl formic aCyclobutancarbonsureCYCLO-BUTYL FORMIC ACIDCyclobutanecarbonyl acid
RefChem:580233223-072-7MFCD00001323cyclobutane carboxylic acidCarboplatin Impurity 6UNII-0RDJ7C51O0Cyclobutanecarboxylic Acid; Cyclobutane-1-carboxylic acid; Cyclobutylcarboxylic Acid; NSC 4535Carboplatin Impurity 21

データベース識別子

CAS
3721-95-7
PubChem CID
19494
DTXSID
DTXSID3057725
ChEMBL
CHEMBL3560137
UNII
0RDJ7C51O0
EC Number
223-072-7
Nikkaji
J67.761B

物性

構造計算による物性

XLogP
0.8
極性表面積
37.3 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
1
重原子数
7

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesDiamagnetic susceptibility
Physical DescriptionColorless liquid with a stench; [Alfa Aesar MSDS]
Collision Cross Section121.73 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
7.5 °C · −7.5 °C(lit.)
沸点
195 °C · 195 °C(lit.)
比重(密度)
1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.444(lit.)
闪点
183 °F · 183 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性CLEAR COLOURLESS TO SLIGHTLY AMBER LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 104 reports by companies from 8 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: Cyclobutanecarboxylic acid

Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24735

Cyclobutanecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,270 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (37.5%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F
13
wgk
3
tsca
TSCA listed
rtecs
GU1335000
ridadr
3265
hs_code
29162000

化学と産業

用途と製造

General Manufacturing InformationCyclobutanecarboxylic acid: INACTIVE
応用分野 · 2 件

用途シクロブタンカルボン酸はその独特の化学的特性から多くの合成化学の領域で利用されます具体的には医薬品の合成中間体香料の製造または有機合成の触媒として活用されていますさらに材料科学の分野では特定のポリマー材料の合成に用いられることもあります

使用Cyclobutanecarboxylic acid is used in water treatment, row materials for sodium fluosilicate potassium fluosilicateammonium fluosilicatecopper fluosilicatebarium fluosilicate and other fluosilicates and silicic tetrafluoride. It is also used in refining lead of electrolysis, as mordant and in the treatment of metal surface.

調製方法 · 2 件

製造方法Cyclobutanecarboxylic acid synthesis: Put 1,1-Cyclobutanedicarboxylic acid into a distillation device for heating, decarboxylate at about 160°C to release carbon dioxide, then heat for distillation, collect 189-195°C fractions as crude product, and re-distill to obtain the finished product cyclobutanecarboxylic acid. Yield 86%-91%.

純化方法Dissolve the acid in aqueous HCO 3 then acidify with HCl and extract it into Et2O, wash with H2O, dry (Na2SO4), concentrate to a small volume, then distil it through a glass helices packed column. The S-benzylisothiuronium salt has m 176o (from EtOH), the anilide has m 112.5-113o, and the p-toluide has m 123o. [Payne & Smith J Org Chem 22 1680 1957, Kantaro & Gunning J Am Chem Soc 73 480 1951, Stodola & Heisig Org Synth Coll Vol III 213 1955, Beilstein 9 H 5.]

サプライヤー50 社

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関連反応

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