2-Cyclopentyl-2-phenylacetic acid

HCID 98014

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3900-93-4
표준 SMILES: O=C(O)C(c1ccccc1)C1CCCC1
InChIKey: BCJIDGDYYYBNNB-UHFFFAOYSA-N
분자식: C13H16O2
평균 분자량: 204.26 g/mol
단동위원소 질량: 204.11502975

개요

structure given in first source; a metabolite of cyclotropium

이름 및 식별자

우선 이름: 2-Cyclopentyl-2-phenylacetic acid
IUPAC: 2-cyclopentyl-2-phenylacetic acid
영어명: alpha-Phenylcyclopentaneacetic acid
분자식: C13H16O2
분자량: 204.27

이름 및 동의어

3900-93-42-cyclopentyl-2-phenylacetic acidCyclopentylphenylacetic acidalpha-Phenylcyclopentaneacetic acidalpha-Phenylcyclopentylacetic acidAcetic acid, cyclopentylphenyl-DTXSID9088401856T1UCM052NSC-68311Benzeneacetic acid, alpha-cyclopentyl-RefChem:581104DTXCID50219403

이름 더 보기

(2RS)-2-Cyclopentyl-2-phenylacetic AcidSKL637NSC 68311Glycopyrronium impurity KGlycopyrrolate Impurity 14Glycopyrrolate EP Impurity KA-CYCLOPENTYLPHENYLACETIC ACID

223-454-3cyclopentyl(phenyl)acetic acidalpha-Cyclopentylphenylacetic acidBenzeneacetic acid, .alpha.-cyclopentyl-MFCD00001379Acetic acid, cyclopentyphenyl-.alpha.-Phenylcyclopentaneacetic acidGlycopyrronium Bromide EP Impurity K

데이터베이스 식별자

CAS: 3900-93-4
PubChem CID: 98014
DTXSID: DTXSID90884018
UNII: 56T1UCM052
EC Number: 223-454-3
Nikkaji: J151.153J

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 213

물리화학적 성질

녹는점: 98 · 98-100 °C(lit.)
끓는 점: 302.76 °C · 302.76°C (rough estimate)
밀도: 1.0404 · 1.0404 (rough estimate)
굴절률: 1.518 · 1.5180 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 50 mg/mL, · 메탄올: 용해성50mg/mL, 투명, 무색
물리적 상태: powder to crystal
산도 계수 (pKa): 4.36 · 4.36±0.10(Predicted)
색상: White to Light yellow to Light orange
수용성: 물에 불용성.
BRN: 1956835 · 1956835
InChI: 1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
InChIKey: BCJIDGDYYYBNNB-UHFFFAOYSA-N
SMILES: OC(=O)C(C1CCCC1)c2ccccc2
EPA: Benzeneacetic acid, .alpha.-cyclopentyl- (3900-93-4)

화학적 성질

white to light beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163900
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, .alpha.-cyclopentyl-: INACTIVE

응용 분야

용도Cyclopentylphenylacetic acid was used in the synthesis of:1-cyclopentyl-l-phenyl-2-(p-alkoxyphenyl)ethylenessoft ester analogs of anticholinergics

공급사75 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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