2-(2-Methyl-3-nitrophenyl)acetic acid

HCID 13530897

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 23876-15-5
표준 SMILES: Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 2-(2-Methyl-3-nitrophenyl)acetic acid
IUPAC: 2-(2-methyl-3-nitrophenyl)acetic acid
영어명: 2-Methyl-3-nitrophenylacetic Acid
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

2-(2-Methyl-3-nitrophenyl)acetic acid2-METHYL-3-NITROBENZENEACETIC ACIDRefChem:454161607-283-523876-15-52-Methyl-3-nitrophenylacetic Acid(2-Methyl-3-nitrophenyl)acetic acid2-methyl-3-nitro-benzeneacetic acidMFCD077821322-Methyl-3-nitrophenylaceticacid2-methyl-3-nitro phenyl acetic acid2-(2-methyl-3-nitro-phenyl)acetic acid

이름 더 보기

Ropinirole Intermediate 12-Methyl-3-nitrohenylacetic acid2-Methyl-3-nitro-benzeneaceticaci2-Methy1-3-nitro-benzeneacetic acid2-Methyl-3-nitrophenylaceticAcid>Benzeneacetic acid, 2-Methyl-3-nitro-

Benzeneacetic acid, 2-methyl-3-nitro-(3-Nitro-o-tolyl)acetic AcidRopinirole Impurity 9Ethanone, 2-(4-iodophenyl)-1-phenyl-2-(2-methyl-3-nitro-phenyl)ethanoic acidA816959SCHEMBL1294540SCHEMBL15819861

데이터베이스 식별자

CAS: 23876-15-5
PubChem CID: 13530897
DTXSID: DTXSID40543082
EC Number: 607-283-5
Nikkaji: J2.649.803A

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 132 · 132-136 °C
끓는 점: 377.6 · 377.6±27.0 °C(Predicted)
밀도: 1.346 · 1.346±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.05 · 4.05±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC([N+]([O-])=O)=C1C

화학적 성질

Yellow solid

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 4 reports by companies from 4 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
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Methyl-3-nitrophenylacetic Acid is a pharmaceutical intermediate compound used in the preparation of ropinirole hydrochloride, an oral non-ergot alkaloid dopamine agonist used to treat the symptoms of Parkinson's disease and restless legs syndrome.