4-나이트로아니솔

4-Nitroanisole

HCID 7485CAS 100-17-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc([N+](=O)[O-])cc1
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

개요

Para-Nitroanisole can cause cancer according to California Labor Code.

이름 및 식별자

우선 이름: 4-Nitroanisole
IUPAC: 1-methoxy-4-nitrobenzene
현지명: 4-나이트로아니솔
영어명: 4-Nitroanisole
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

4-Nitroanisole1-Methoxy-4-nitrobenzene100-17-4P-NITROANISOLE4-MethoxynitrobenzeneBenzene, 1-methoxy-4-nitro-p-MethoxynitrobenzeneAnisole, p-nitro-4-Nitrophenyl methyl ether4-Methoxy-1-nitrobenzene4-Nitro-1-methoxybenzeneMethyl 4-nitrophenyl ether

이름 더 보기

4-나이트로아니솔1-메톡시-4-나이트로벤젠4-나이트로-1-메톡시벤젠4-메톡시-1-나이트로벤젠4-메톡시나이트로벤젠p-나이트로아니솔벤젠, 1-메톡시-4-나이트로-Nitroanisole4-Nitroanisolp-NitroanisolPARA-NITROANISOLE4-Nitroanisole,98%p-nitro-anisol

p-NitromethoxybenzeneMethyl p-nitrophenyl etherG989Z7WOLHDTXSID9059208NSC-55074-NITROMETHOXYBENZENECHEBI:1911P-NITROBENZENE METHYL ETHER

데이터베이스 식별자

CAS: 100-17-4
PubChem CID: 7485
DTXSID: DTXSID9059208
ChEMBL: CHEMBL57537
ChEBI: CHEBI:1911
UNII: G989Z7WOLH
EC Number: 202-825-3
Nikkaji: J4.003G

물성

구조 계산 물성

XLogP: 2
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.05

Vapor Pressure0.01 [mmHg]

Physical DescriptionSolid; [Merck Index] Beige crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 51 · 51-53 °C
끓는 점: 260 °C · 260 °C
밀도: 1.233 g/mL · 1.233 g/mL at 25 °C(lit.)
굴절률: 1.503 · 1.5030 (estimate)
인화점: 130 °C · 130 °C
물리적 상태: 크리스탈
Specific Gravity: 1.233 · 1.233
색상: 녹색에서 갈색으로
수용성: 0.468 g/L · 0.468g/L(20℃)
Merck: 14 · 14,6584
BRN: 1865361 · 1865361
Henry's Law Constant: 5 · 5.0×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielectric constant: 24 · 24.0(20℃)
안정성: 안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다.
InChI: 1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)[N+]([O-])=O
NIST: 1 · Benzene, 1-methoxy-4-nitro-(100-17-4)
EPA: p-Nitroanisole (100-17-4)

화학적 성질

beige crystalline solid. soluble in alcohol, ether and boiling petroleum ether, slightly soluble in cold petroleum ether, insoluble in water.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 25% (3 of 12) of reports.

Warning

H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

유해성 정보

Regulatory Information · 2건

Chemical: Benzene, 1-methoxy-4-nitro-

Hazard Traits - Carcinogenicity

Other Safety InformationEvaluation - Benzene, 1-methoxy-4-nitro-

Hazards Summary · 1건

Causes fatty liver degeneration in oral lethal-dose studies of mice; [RTECS] A strong oxidizing agent; May cause skin, eye, and mucous membrane irritation; [CAMEO] May cause irritation; May induce methemoglobinemia; [Sigma-Aldrich MSDS] See o-Nitroanisole.

DOT Hazard Classification · 4건

Nitroanisole, liquid

UN2730

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG III: the degree of danger presented by the material is minor

Hazard Classes and Categories · 4건

Muta. 2 (66.7%)

Self-reactive substances and mixtures - Type G

Carcinogenicity - Category 1B

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Carcinogen Classification · 5건

para-Nitroanisole

Group 2B: Possibly carcinogenic to humans

Volume 123: (2020) Some Nitrobenzenes and Other Industrial Chemicals

2020 online

2018

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: BZ8800000
ridadr: UN 3458 6.1/PG III (NITROANISOLES, SOLID)
HS 번호: 29093090
risk_code: 52/53-68
hazard_code: Xn
safety_code: 61-36/37
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-23338
Hazard Classifications: Aquatic Chronic 3Carc. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Metabolism/Metabolites4-nitroanisole has known human metabolites that include 4-Nitrophenol.

용도 및 제조

UsesUsed as a dye intermediate and for organic synthesis; [ChemIDplus]

General Manufacturing InformationBenzene, 1-methoxy-4-nitro-: ACTIVE

응용 분야

용도4-Nitroanisole is an intermediate in the manufacture of azo dyes. A toxic organic pollutant and a risk factor for urinary bladder cancer in humans.

일반 설명A light red or amber-colored liquid or crystals. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.

제조 방법

Produced from p-nitrochlorobenzene by methoxylation.

상·하류 제품 정보

상류 원료

하류 제품

P-아니시딘 6-히드록시퀴노린 6-Methoxyquinoline 3-IODO-4-METHOXYANILINE

공급사13 곳

江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

广东大小化工有限公司1866-171603 18666171603 · [email protected]

四川库利南科技有限公司400-1166-196 18981987031 · [email protected]

北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]

成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]

추가 설명

정의ChEBI: 4-nitroanisole is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.

연결된 노트

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