크로메인-2-카르복실산

3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

HCID 2723665

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51939-71-0
표준 SMILES: O=C(O)C1CCc2ccccc2O1
InChIKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N
분자식: C10H10O3
평균 분자량: 178.18 g/mol

이름 및 식별자

우선 이름: 3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
IUPAC: 3,4-dihydro-2H-chromene-2-carboxylic acid
현지명: 크로메인-2-카르복실산
영어명: Chromane-2-carboxylic acid
분자식: C10H10O3
분자량: 178.18

이름 및 동의어

3,4-dihydro-2H-1-benzopyran-2-carboxylic acidRefChem:486116818-423-1Chromane-2-carboxylic acid51939-71-0Chroman-2-carboxylic acid3,4-dihydro-2H-chromene-2-carboxylic acidMFCD00044719Maybridge4_0001772-carboxychroman2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-Nebivolol Impurity 90

이름 더 보기

크로메인-2-카르복실산IFLAB-BB F2108-01362-Chromancarboxylic AcidChromane-2-carboxylicaci2-Chromanecarboxylic acidChroman-2-carboxylic acid 95+%3,4-Dihydro-1-benzopyran-2-carboxylic acid

(2S)-Chroman-2-carboxylic Acid2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-; 2-Chromancarboxylic acid (6CI); 3,4-Dihydro-2H-1-benzopyran-2-carboxylic acid; (+/-)-2-Chromancarboxylic acid; 3,4-Dihydro-1-benzopyran-2-carboxylic acid; Chromane-2-carboxylic acidchromancarboxylic acidchroman carboxylic acid2-chroman-carboxylic acidF2108-0136SCHEMBL229558SCHEMBL1567147

데이터베이스 식별자

CAS: 51939-71-0、56305-04-5
PubChem CID: 2723665
DTXSID: DTXSID20369080
EC Number: 818-423-1
Nikkaji: J1.568.686C

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

실험 및 물리화학적 성질

LogP1.9

물리화학적 성질

녹는점: 99 °C · 99 °C
끓는 점: 356.1 · 356.1±31.0 °C(Predicted)
밀도: 1.276 · 1.276±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.09 · 3.09±0.20(Predicted)
색상: 하얀색
InChI: InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKey: SFLFCQJQOIZMHF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)OC2=CC=CC=C2CC1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.