4-니트로벤즈알데히드

4-Nitrobenzaldehyde

기본 정보

CAS: 555-16-8
표준 SMILES: O=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
분자식: C7H5NO3
평균 분자량: 151.12 g/mol
단동위원소 질량: 151.02694302

개요

4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.

이름 및 식별자

우선 이름: 4-Nitrobenzaldehyde
IUPAC: 4-nitrobenzaldehyde
현지명: 4-니트로벤즈알데히드
영어명: 4-Nitrobenzaldehyde
분자식: C7H5NO3
분자량: 151.12

이름 및 동의어

4-nitrobenzaldehyde555-16-8p-NitrobenzaldehydeBenzaldehyde, 4-nitro-p-FormylnitrobenzeneBenzaldehyde, p-nitro-para-nitrobenzaldehydeDTXSID5022061NX859P8MB0CHEBI:66926NSC-6103CCRIS-1675

이름 더 보기

4-니트로벤즈알데히드4-NitrobenzaLobenzaldehyde-D5AKOS BBS-000032064-nitro-benzaldehydp-nitro-benzaldehydNITROBENZALDEHYDE 4-

DTXCID402061RefChem:100037209-084-54-FORMYLNITROBENZENE4-Nitro-benzaldehydeMFCD00007346CCRIS 16754-nitrobenzaldhyde

데이터베이스 식별자

CAS: 555-16-8
PubChem CID: 541
DTXSID: DTXSID5022061
ChEMBL: CHEMBL164236
ChEBI: CHEBI:66926
UNII: NX859P8MB0
EC Number: 209-084-5
Nikkaji: J1.618G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 62.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesChemical shift

LogP1.56

Vapor Pressure0.00354 [mmHg]

Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6건

Positive

-0.09

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점: 103 · 103-106 °C(lit.)
끓는 점: 273.1 °C · 273.1°C (rough estimate)
밀도: 1 · 1,496 g/cm3
굴절률: 1.58 · 1.5800 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 2.34 g/L · 2.34g/L
물리적 상태: 결정성 분말
색상: 노란색에서 갈색으로

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H315 (35.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzaldehyde, 4-nitro-

REACH registered substance: 4-nitrobenzaldehyde (EC: 209-084-5)

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

Hazards Summary · 1건

Causes somnolence, cyanosis, normocytic anemia, tetany, and dyspnea in oral lethal-dose studies of rats; [RTECS] An irritant; May cause skin sensitization, based on QSAR modeling; Prolonged or repeated exposure may cause narcosis; [Sigma-Aldrich MSDS] See Nitrobenzene and Benzaldehyde. See 3-Nitrobenzaldehyde.

Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CU7350000
독성: LD50 orally in Rabbit: 4700 mg/kg LD50 dermal Rat 16000 mg/kg
HS 번호: 29130000
risk_code: 36-43-52/53-36/37/38-68
hazard_code: Xi
safety_code

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 4-nitro-: ACTIVE

응용 분야

용도4-Nitrobenzaldehyde is a benzaldehyde with a nitro group in the para position. It is used as a reagent in decarboxylative aldol reactions that are catalyzed by lipases and proteases in organic co-solvent mixtures.

상·하류 제품 정보

상류 원료

4-니트로톨루엔 질산 브롬

하류 제품

3-(4-Nitrophenyl)propanoic acid 염화암페니콜 4-니트로스티렌 4-(4-니트로페닐)-3-부텐-2-온 3-(4-니트로-페닐)-프로판-1-OL BODIPY 1,4-Benzenediamine, N,N-dimethyl-N'-[(4-nitrophenyl)methylene]-4-플루오로-4'-니트로벤조페논 P-니트로페닐포스페이트

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 555-16-8
표준 SMILES: O=Cc1ccc([N+](=O)[O-])cc1
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
분자식: C7H5NO3
평균 분자량: 151.12 g/mol
단동위원소 질량: 151.02694302

개요

4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.