3-OXO-1-사이클로헥산카복실산96

3-Oxocyclohexane-1-carboxylic acid

HCID 2760252

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16205-98-4
표준 SMILES: O=C1CCCC(C(=O)O)C1
InChIKey: WATQNARHYZXAGY-UHFFFAOYSA-N
분자식: C7H10O3
평균 분자량: 142.15 g/mol
단동위원소 질량: 142.06299418

이름 및 식별자

우선 이름: 3-Oxocyclohexane-1-carboxylic acid
IUPAC: 3-oxocyclohexane-1-carboxylic acid
현지명: 3-OXO-1-사이클로헥산카복실산96
영어명: 3-Oxo-1-cyclohexanecarboxylic acid 96
분자식: C7H10O3
분자량: 142.15

이름 및 동의어

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

이름 더 보기

3-OXO-1-사이클로헥산카복실산963-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 76 °C · 76 °C
끓는 점: 309.7 · 309.7±35.0 °C(Predicted)
밀도: 1.233 · 1.233±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 4.72 · 4.72±0.20(Predicted)
색상: 하얀색
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

wgk: 3
HS 번호: 2918300090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-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.

일반 설명3-Oxo-1-cyclohexanecarboxylic acid is a cyclic keto acid that can be prepared starting from 2-acetoxy-1,4-ethoxycarbonylcyclohex-1-ne.