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3-니트로벤즈알데히드

3-Nitrobenzaldehyde

HCID 7449
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
99-61-6
표준 SMILES
O=Cc1cccc([N+](=O)[O-])c1
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
분자식
C7H5NO3
평균 분자량
151.12 g/mol
단동위원소 질량
151.02694302

개요

3-nitrobenzaldehyde is a benzaldehyde carrying a nitro group at the 3-position. It is a member of benzaldehydes and a C-nitro compound.

이름 및 식별자

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

이름 및 동의어

3-NITROBENZALDEHYDE99-61-6m-NitrobenzaldehydeBenzaldehyde, 3-nitro-meta-nitrobenzaldehydeDTXSID8049383NSC-5504G4O92KO71ZDTXCID5029342RefChem:95017202-772-63-Formylnitrobenzene
이름 더 보기
3-니트로벤즈알데히드META NITRO BENZALDEHYDE3-Nitrobenzaldehyde99%M-Nitrobenzldehydem-NITROBENZALDEHYDE pure3-NitrobenzaLAKOS BBS-000031973-nitro-benzaldehyd
5-NitrobenzaldehydeBenzaldehyde, m-nitro-3-nitro-benzaldehydeMFCD000072493-nitrobenzenealdehydeBenidipine Impurity ANitrendipine Impurity 113-Nitrobenzenecarboxaldehyde

데이터베이스 식별자

CAS
99-61-6
PubChem CID
7449
DTXSID
DTXSID8049383
ChEMBL
CHEMBL238132
ChEBI
CHEBI:231487
UNII
G4O92KO71Z
EC Number
202-772-6
Nikkaji
J43.345D

물성

구조 계산 물성

XLogP
1.5
극성 표면적
62.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
11
형식 전하
0
복잡도
164

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.47
Physical DescriptionLight yellow powder; [MSDSonline]
Ionization Efficiency · 6건

Positive

0.09

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

물리화학적 성질

녹는점
56 °C · 56 °C
끓는 점
285 · 285-290 °C
밀도
1.2792 · 1.2792
증기 밀도
5.21 · 5.21 (vs air)
굴절률
1.58 · 1.5800 (estimate)
인화점
164 °C/23mm · 164°C/23mm
저장 조건
30 °C · Store below +30°C.
용해도
1.6 g/L · 1.6g/L
물리적 상태
과립분말
색상

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H302 (77.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 204 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzaldehyde, 3-nitro-

REACH registered substance: 3-nitrobenzaldehyde (EC: 202-772-6)

Benzaldehyde, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (77.5%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
CU7250000
ridadr
UN3077
독성
LD50 orally in Rabbit: 1075 mg/kg
HS 번호
29130000
risk_code
36/37/38-51/53-22
hazard_code
Xi
safety_code
26-36-24/25-61-37/39-29
위험 참고 사항
Irritant
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 2

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 3-nitro-: ACTIVE
응용 분야 · 2건

개요3-Nitrobenzaldehyde, meta-nitrobenzaldehyde or m-nitrobenzaldehyde is an organic aromatic compound containing a nitro group meta-substituted to an aldehyde. 3-Nitrobenzaldehyde is the primary product obtained via the mono-nitration of benzaldehyde with nitric acid.

용도3-Nitrobenzaldehyde is a benzaldhyde with a nitro group in the meta position.

제조 방법 · 1건

89 mL (1.7 mol) concentrated H2SO4 are filled in a 500 mL three-neck flask equipped with an internal thermometer and an addition funnel with pressure balance. Whilst cooling with an ice bath 45 mL (0.95 mol) fuming HNO3 are added carefully under stirring, the temperature must not exceed 10 °C. To this nitrating acid, 10.6 g (10.2 mL, 100 mmol) benzaldehyde are added under further cooling so that the temperature can be constantly kept at 15 °C (about 1 hour). The ice bath is removed and the reaction mixture is stored over night at room temperature.The reaction mixture is poured in a 1 L beaker on 500 g crunched ice, the yellow precipitation is sucked off at 16 hPa over a Buechner funnel and washed with 200 mL of cold water. Crude yield (humid): 14.4 gThe humid crude product is dissolved in 125 mL tert-butyl methyl ether and then shaken out with 125 mL of a 5% NaHCO3 solution. The organic phase is dried over sodium sulfate, filtered and the solvent evaporated at a rotary evaporator. The residue is recrystallized from toluene / petroleumether (60-80 °C) by dissolving it in toluene whilst heating and then adding the double amount of petroleum ether in portions under ice cooling. The crystalllized light yellow 3-nitrobenzaldehyde is sucked off over a Buechner funnel. The product is dried over silica gel in an evacuated desiccator.Yield: 8.0 g (53 mmol, 53%); mp 56 °C

상·하류 제품 정보

상류 원료

관련 반응

500건
반응 기록 만들기
HRID 1310 반응식
HRID 1310반응물로uspto-grants-1998_03
HRID 4586 반응식
HRID 4586반응물로uspto-grants-1988_02
HRID 4674 반응식
HRID 4674반응물로uspto-grants-1988_02
HRID 18440 반응식
HRID 18440반응물로uspto-grants-2010_06
HRID 25523 반응식
HRID 25523반응물로uspto-grants-2005_02
HRID 25527 반응식
HRID 25527반응물로uspto-grants-2005_02
HRID 27067 반응식
HRID 27067반응물로uspto-grants-1980_09
HRID 34395 반응식
HRID 34395반응물로uspto-grants-1988_08
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화합물 노트

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수용성
물에 약간 용해됩니다.
Merck
14 · 14,6587
BRN
386795 · 386795
InChI
1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
SMILES
[O-][N+](=O)c1cccc(C=O)c1
LogP
1.47 · 1.47
NIST
3 · Benzaldehyde, 3-nitro-(99-61-6)
EPA
3 · Benzaldehyde, 3-nitro- (99-61-6)

화학적 성질

yellowish to yellow-brown granular powder

스토리지 클래스
11 - Combustible Solids
과산화 벤조일
Nitro
N-브로모숙신산이미드
에틸알코올
사염화탄소
벤즈알데하이드
초산에틸
질산
디클로로메탄
메타니트로톨루엔
석유 에테르
황산
질산칼륨
3-니트로벤질리덴디(아세테이트)
1,3-Oxathiolane, 2-(3-nitrophenyl)-
N-(2,4-디니트로페닐)-3-니트로벤즈알데히드히드라존
1-Iodo-3-nitrobenzene

하류 제품

3-클로로벤즈알데히드이오산산Nimodipine3-(3-Nitrophenyl)propionic acidNitrendipine3-Nitrocinnamic acidNicardipinealpha-Ethyl-3-nitrocinnamic acid2-클로로에틸-2-아세틸-2-((3-니트로페닐)메틸렌)아세테이트3-Aminobenzaldehyde3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionic acid2-(m-아미노벤질)부티르산3-히드록시벤즈알데히드3-Nitrobenzyl alcohol2-아미노이미다졸Acid Green 8에탄아미니움, N-(4-((4-다이에칠아미노)페닐)(5-하이드록시-2,4-다이설포페닐)메틸렌)-2,5-사이클로헥사디엔-1-일리덴)-N-에틸-하이드록사이드, 이너솔트, 칼슘염(2:1) (산성청색3호; CI 42051)