2-시클로헥실만델산

(+-)-Cyclohexylphenylglycolic acid

HCID 97700

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4335-77-7
표준 SMILES: O=C(O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
분자식: C14H18O3
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.12559443

이름 및 식별자

우선 이름: (+-)-Cyclohexylphenylglycolic acid
IUPAC: 2-cyclohexyl-2-hydroxy-2-phenylacetic acid
현지명: 2-시클로헥실만델산
영어명: 2-Cyclohexylmandelic acid
분자식: C14H18O3
분자량: 234.29

이름 및 동의어

4335-77-7alpha-Cyclohexylmandelic acidCyclohexylphenylglycolic acidHexahydrobenzilic acid(+-)-Cyclohexylphenylglycolic acid2-Cyclohexyl-2-hydroxy-2-phenyl-acetic acidNSC-93969QH762W903UNSC-28945Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-RCC-32DTXSID50863369

이름 더 보기

2-시클로헥실만델산Oxybutynin Impurity DOxybutynin Related CoMpound Arcc32kl-007-m1lespedamine-2-hydroxy-phenyLCYCLOHEXYLMANDELICTIMTEC-BB SBB008619hexahydrobenzilicacid2-Cyclohexylmennic acid

RefChem:1049030DTXCID40218304224-380-42-cyclohexyl-2-hydroxy-2-phenylacetic acid2-cyclohexylmandelic acidCyclohexyl-hydroxy-phenyl-acetic acidCyclohexylmandelic acid2-cyclohexyl-2-hydroxy-phenylacetic acid

데이터베이스 식별자

CAS: 4335-77-7
PubChem CID: 97700
DTXSID: DTXSID50863369
ChEMBL: CHEMBL1333063
ChEBI: CHEBI:165187
UNII: QH762W903U
EC Number: 224-380-4
Nikkaji: J1.824.762C、J205.717D

물성

구조 계산 물성

XLogP: 3
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 265

물리화학적 성질

녹는점: 163 °C · 163 °C
끓는 점: 135 ℃/3mm · 135℃/3mm
밀도: 1.206 · 1.206±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.49 · 3.49±0.25(Predicted)
색상: 흰색에서 옅은 갈색까지
InChI: 1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N
SMILES: OC(=O)C(O)(C1CCCCC1)c2ccccc2

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (91.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 7 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

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Dam. 1 (91.1%)；STOT SE 3 (95.6%)

규제 정보

Regulatory InformationStatus: Active Update: 11-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19483

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
위험 등급: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요This indole alkaloid occurs in the leaves of Lespedeza bicolor var. japonica and, when pure, is a colourless oil. Its MeOH solution, the ultraviolet spectrum exhibits absorption maxima at 223.4, 279 and 291 mJi. The crystalline hydrochloride has m.p. 163-4°C (dec.); the picrate forms long, yellow needles from MeOH, m.p. 160-2°C (dec.) and the styphnate, also yellow needles, has m.p. 170°C (dec.). The structure has been established as 3-(dimethylaminoethyl)-1-methoxyindole.