4-니트로벤즈알데히드

4-Nitrobenzaldehyde

HCID 541CAS 555-16-8
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기본 정보

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-DTXSID5022061para-nitrobenzaldehydeNX859P8MB0CHEBI:66926NSC-6103CCRIS-1675
이름 더 보기
4-니트로벤즈알데히드4-FORMYLNITROBENZENE4-NitrobenzaLobenzaldehyde-D5AKOS BBS-000032064-nitro-benzaldehydp-nitro-benzaldehydNITROBENZALDEHYDE 4-
DTXCID402061RefChem:100037209-084-54-Nitro-benzaldehydeMFCD00007346CCRIS 1675EINECS 209-084-5p-nitro benzaldehyde

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 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesChemical shift
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

화학적 성질

YELLOW TO BROWN CRYSTALLINE POWDER

안전 및 규제

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-

Status: Active Update: 25-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23721

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

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

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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海铂之泉科技有限公司13681726990 13681726990 · [email protected]

추가 설명

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

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