1-Cyclopentene-1-carboxylic acid (HCID 95964)

이름 및 식별자

우선 이름: 1-Cyclopentene-1-carboxylic acid
IUPAC: cyclopentene-1-carboxylic acid
영어명: 1-Cyclopentenecarboxylic acid
분자식: C6H8O2
분자량: 112.13

이름 및 동의어

1-Cyclopentenecarboxylic acid1560-11-81-Cyclopentene-1-carboxylic acid1-Cyclopentenylcarboxylic acidCB 1684BRN 14463474-09-00-00109 (Beilstein Handbook Reference)DTXSID90166023NSC 44968RefChem:75511DTXCID3088514626-080-2

이름 더 보기

cb1684opentenecarboxyL1-cyclopentenecarboxylate1-cyclopentenylcarboxylicacid

PYRZPBDTPRQYKG-UHFFFAOYSA-Ncyclopentene-1-carboxylic acidIsoaleprolic acidcyclopent-1-ene-1-carboxylic acidCyclopent-1-enecarboxylic acidMFCD00001396cyclopentenoic acidghl.PD_Mitscher_leg0.28

데이터베이스 식별자

CAS: 1560-11-8
PubChem CID: 95964
DTXSID: DTXSID90166023
ChEMBL: CHEMBL115179
EC Number: 626-080-2
Nikkaji: J80.230A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 135

물리화학적 성질

녹는점: 121 · 121-124 °C (lit.)
끓는 점: 210 °C · 210°C
밀도: 1.0795 · 1.0795 (rough estimate)
굴절률: 1.457 · 1.4570 (estimate)
인화점: 210 °C · 210°C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 5 · 5.00±0.20(Predicted)
색상: 흰색에서 황백색까지
BRN: 1446347 · 1446347
InChI: InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h3H,1-2,4H2,(H,7,8)
InChIKey: PYRZPBDTPRQYKG-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC=1
NIST: 1 · 1-Cyclopentene-1-carboxylic acid(1560-11-8)

화학적 성질

White to pale yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (13.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (86.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (13.3%)；Skin Irrit. 2 (86.7%)；Eye Irrit. 2 (86.7%)；STOT SE 3 (86.7%)

안전 데이터

wgk: 3
rtecs: GY5976100
ridadr: 3261
HS 번호: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-Cyclopentenecarboxylic Acid can be used for enantioselective 1,3-dipolar cycloadditions of diazoacetates and solid-phase synthesis of substituted indolines. It can also be used to develop antagonists for A1- and A2-adenosine receptors.

일반 설명1-Cyclopentenecarboxylic acid was evaluated as a new effective anticonvulsant during Anticonvulsant Screening Program (ASP) of Antiepileptic Drug Development Program.