메틸인돌-6-카르복실레이트

Methyl indole-6-carboxylate

HCID 639844CAS 50820-65-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2cc[nH]c2c1
InChIKey: AYYOZKHMSABVRP-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: Methyl indole-6-carboxylate
IUPAC: methyl 1H-indole-6-carboxylate
현지명: 메틸인돌-6-카르복실레이트
영어명: Methyl indole-6-carboxylate
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

Methyl indole-6-carboxylate50820-65-0Indole-6-carboxylic acid methyl esterDTXSID80348674RefChem:817801DTXCID10299746610-576-0methyl 1H-indole-6-carboxylate1H-indole-6-carboxylic acid, methyl esterMFCD002110631H-indole-6-carboxylic acid methyl ester6-methoxycarbonylindole

이름 더 보기

메틸인돌-6-카르복실레이트e-6-carboxyLRARECHEM AL BF 1265Methyindole-6-carboxylateTheindole -6-Methyl forMateMethyleindole-6-carboxylate6-(Methoxycarbonyl)-1H-indoleMethylIndole-6-carboxylate>

Indole-7-carboxylate6-carbomethoxyindoleIndole-6-carboxylateA1COXmethyl 6-indolecarboxylatemethyl indole-6carboxylatemethyl-6-indolecarboxylatemethyl-indole-6-caroxylate

데이터베이스 식별자

CAS: 50820-65-0
PubChem CID: 639844
DTXSID: DTXSID80348674
ChEMBL: CHEMBL4212523
EC Number: 610-576-0
Nikkaji: J258.259G

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 76 · 76-80 °C (lit.)
끓는 점: 331.7 · 331.7±15.0 °C(Predicted)
밀도: 1.253 · 1.253±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
산도 계수 (pKa): 15.8 · 15.80±0.30(Predicted)
물리적 상태: 분말 또는 결정성 분말
색상: 흰색에서 옅은 갈색까지
BRN: 141837 · 141837
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
InChIKey: AYYOZKHMSABVRP-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(OC)=O)=C2)C=C1

화학적 성질

Off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): 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+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 43 reports by companies from 6 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.