1-메틸-피롤-2-아세트산

1-Methyl-1H-pyrrole-2-acetic acid

HCID 89095

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21898-59-9
표준 SMILES: Cn1cccc1CC(=O)O
InChIKey: SYYOUHJJSOLSJD-UHFFFAOYSA-N
분자식: C7H9NO2
평균 분자량: 139.15 g/mol
단동위원소 질량: 139.06332853

이름 및 식별자

우선 이름: 1-Methyl-1H-pyrrole-2-acetic acid
IUPAC: 2-(1-methylpyrrol-2-yl)acetic acid
현지명: 1-메틸-피롤-2-아세트산
영어명: 1-Methyl-pyrrole-2-acetic acid
분자식: C7H9NO2
분자량: 139.15

이름 및 동의어

21898-59-91-Methyl-1H-pyrrole-2-acetic acidDTXSID70176302EINECS 244-645-8RefChem:76213DTXCID7098793244-645-81-Methylpyrrole-2-acetic acid1-Methyl-pyrrole-2-acetic acid2-(1-methylpyrrol-2-yl)acetic acid2-(1-METHYL-1H-PYRROL-2-YL)ACETIC ACIDMFCD07368070

이름 더 보기

1-메틸-피롤-2-아세트산1-Methylpyrrole-2-acetic acid, >=98%(1-Methyl-1H-pyrrol-2-yl)-acetic acid

(1-METHYL-1H-PYRROL-2-YL)ACETIC ACID(1-METHYL-1H-PYRROL-2-YL)ACETATIC ACID1h-pyrrole-2-acetic acid, 1-methyl-1-Methylpyrrole-2-aceticacidSCHEMBL867896orb30261892-(1-Methyl-2-pyrrolyl)acetic AcidAKOS010143887

데이터베이스 식별자

CAS: 21898-59-9
PubChem CID: 89095
DTXSID: DTXSID70176302
EC Number: 244-645-8
Nikkaji: J225.475A

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 42.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 113 °C · 113 °C
끓는 점: 282.9 · 282.9±15.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.48 · 4.48±0.10(Predicted)
InChI: InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
InChIKey: SYYOUHJJSOLSJD-UHFFFAOYSA-N
SMILES: N1(C)C=CC=C1CC(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.