p-초산니트로벤젠

(4-Nitrophenyl)acetic acid

HCID 4661CAS 104-03-0
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-N
분자식
C8H7NO4
평균 분자량
181.15 g/mol
단동위원소 질량
181.0375077

개요

(4-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.

이름 및 식별자

우선 이름
(4-Nitrophenyl)acetic acid
IUPAC
2-(4-nitrophenyl)acetic acid
현지명
p-초산니트로벤젠
영어명
4-Nitrophenylacetic acid
분자식
C8H7NO4
분자량
181.15

이름 및 동의어

4-Nitrophenylacetic acid104-03-02-(4-NITROPHENYL)ACETIC ACIDp-nitrophenylacetic acid(4-Nitrophenyl)acetic acid4-Nitrobenzeneacetic acidBenzeneacetic acid, 4-nitro-2-(p-Nitrophenyl)acetic acidAcetic acid, (p-nitrophenyl)-KLB4P626REDTXSID6059289NSC-5398
이름 더 보기
p-초산니트로벤젠4-NITRO-A-TOLUIC ACIDparaNitro Phenyl Acetic Acid4-NitrophenylaceticRARECHEM AL BO 0237-Nitro-a-toluic acid4-Nitrobenzencaceticp-Nitro-α-toluicacidNitrophenylacetic aci
CHEBI:40443RefChem:858156DTXCID8032837203-168-52-(4-Nitrophenoxy)acetic acidMFCD000073834-nitrophenylacetate(4-Nitro-phenyl)-acetic acid

데이터베이스 식별자

CAS
104-03-0
PubChem CID
4661
DTXSID
DTXSID6059289
ChEBI
CHEBI:40443
UNII
KLB4P626RE
EC Number
203-168-5
Nikkaji
J10.498A、J714.504G

물성

구조 계산 물성

XLogP
1.4
극성 표면적
83.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
13

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
LogP1.54
Vapor Pressure0.0000291 [mmHg]
Physical DescriptionPale yellow solid; [Merck Index] Yellow powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
150 · 150-155 °C(lit.)
끓는 점
314.24 °C · 314.24°C (rough estimate)
밀도
1.4283 · 1.4283 (rough estimate)
굴절률
1.5468 · 1.5468 (estimate)
저장 조건
Sealed in dry,Room Temperature
물리적 상태
결정성 분말

화학적 성질

Beige to yellow crystalline powder4-Nitrophenylacetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775

Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene and Phenylacetic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AJ1130010
ridadr
UN 3077 9 / PGIII
독성
dnr-bcs 500 mg/disc MUREAV170,11,86
HS 번호
29163900

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 4-nitro-: ACTIVE

응용 분야

용도Intermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is phenylacetic acid carrying a nitro substituent at position 4.

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