2-(4-니트로페닐)프로피온산

2-(4-Nitrophenyl)propionic acid

HCID 89244CAS 19910-33-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 2-(4-Nitrophenyl)propionic acid
IUPAC: 2-(4-nitrophenyl)propanoic acid
현지명: 2-(4-니트로페닐)프로피온산
영어명: 2-(4-Nitrophenyl)propionic acid
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

19910-33-92-(4-Nitrophenyl)propionic acidBenzeneacetic acid, alpha-methyl-4-nitro-EINECS 243-423-8Benzeneacetic acid, .alpha.-methyl-4-nitro-RefChem:84491243-423-8RBSRRICSXWXMRC-UHFFFAOYSA-N2-(4-nitrophenyl)propanoic acidMFCD00012106p-nitrophenylpropionic acidSCHEMBL350868

이름 더 보기

2-(4-니트로페닐)프로피온산RARECHEM AL BO 14872-(4-Nitrophenyl)propinoic acidα-Methyl-4-nitrophenylacetic acida-Methyl-4-nitrobenzene-aceticacid2-(4-Nitrophenyl)propionic acid 95%2-(4-NITROPHENYL)PROPIONIC ACID 99+%Benzeneacetic acid, a-methyl-4-nitro

2-(4-Nitrophenyl)propanoicacidAKOS005100559racemic 2-(4-nitrophenyl)propionic acidSY102022CS-00462047T-00982-(p-nitrophenyl)propionic acid(+/-)-2-(4-Nitrophenyl)propionic Acid; 2-(4-Nitrophenyl)propanoic Acid; 2-(4-Nitrophenyl)propionic Acid; 2-(p-Nitrophenyl)propionic Acid; a-Methyl-4-nitrobenzeneacetic Acid;

데이터베이스 식별자

CAS: 19910-33-9
PubChem CID: 89244
DTXSID: DTXSID30941790
UNII: G487T8HWT6
EC Number: 243-423-8
Nikkaji: J149.581J

물성

구조 계산 물성

XLogP: 1.8
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: 227

물리화학적 성질

녹는점: 88 · 88-89 °C(lit.)
끓는 점: 361.9 · 361.9±25.0 °C(Predicted)
밀도: 1.337 · 1.337±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 에탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.91 · 3.91±0.10(Predicted)
색상: 밝은 오렌지색
InChI: InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N
SMILES: C(C)(C(=O)O)C1=CC=C([N+]([O-])=O)C=C1

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 41 reports by companies from 3 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: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-(4-Nitrophenyl)propionic acid is a reagent used in the preparation of α-Methylated analogs of triiodothyroalkanoic acids which have interactions with hepatic thyroid receptors.