기본 정보
- 표준 SMILES
O=Cc1ccccc1[N+](=O)[O-]- InChIKey
CMWKITSNTDAEDT-UHFFFAOYSA-N- 분자식
- C7H5NO3
- 평균 분자량
- 151.12 g/mol
- 단동위원소 질량
- 151.02694302
개요
2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.
이름 및 식별자
- 우선 이름
- 2-Nitrobenzaldehyde
- IUPAC
- 2-nitrobenzaldehyde
- 현지명
- 2-니트로벤즈알레하이드
- 영어명
- 2-Nitrobenzaldehyde
- 분자식
- C7H5NO3
- 분자량
- 151.12
이름 및 동의어
2-NITROBENZALDEHYDE552-89-6o-NitrobenzaldehydeBenzaldehyde, 2-nitro-Benzaldehyde, o-nitro-2-Nitro-benzaldehydeortho-nitrobenzaldehydeDTXSID002206048B18Q9B8ENSC-5713CHEBI:66927CCRIS-2322
이름 더 보기
2-니트로벤즈알레하이드2-니트로벤즈알데히드2-nitro-benzaldehyd2-NBA2-Nitrobenzenecarboxaldehyde2-NitobenzaldehydeNSC 5713AKOS 938642-NitrobenzaLAKOS BBS-00003153
DTXCID002060RefChem:88705209-025-3Nitrobenzaldehyde2-FORMYLNITROBENZENEnitro benzaldehydeMFCD000071321-FORMYL-2-NITROBENZENE
데이터베이스 식별자
- CAS
552-89-6- PubChem CID
- 11101
- DTXSID
DTXSID0022060- ChEMBL
CHEMBL166559- ChEBI
CHEBI:66927- UNII
- 48B18Q9B8E
- EC Number
- 209-025-3
- Nikkaji
- J1.615B
물성
구조 계산 물성
- XLogP
- 1.7
- 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
LogP1.74
Physical DescriptionPartially soluble in water (2.32 g/L at 25 deg C); [ChemIDplus] Yellow crystalline powder; [MSDSonline]
Ionization Efficiency
Positive
0.78
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
물리화학적 성질
- 녹는점
- 42 · 42-44 °C(lit.)
- 끓는 점
- 153 °C23 · 153 °C23 mm Hg(lit.)
- 밀도
- 1 · 1,284 g/cm3
- 증기 밀도
- 5.2 · 5.2 (vs air)
- 굴절률
- 1.58 · 1.5800 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 결정성 분말, 바늘 및/또는 덩어리
- 색상
- 노란색
- 수용성
- 물에 불용성.
- Merck
- 14 · 14,6586
- BRN
- 742624 · 742624
- InChI
- 1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
- InChIKey
- CMWKITSNTDAEDT-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccccc1C=O
- LogP
- 1.74 at · 1.74 at 25℃
- NIST
- 2 · Benzaldehyde, 2-nitro-(552-89-6)
- EPA
- 2 · Benzaldehyde, 2-nitro- (552-89-6)
화학적 성질
yellow or bright yellow needle-like crystals. It can volatilize with water vapor and has the fragrance of benzaldehyde. Soluble in ethanol, ether, benzene, slightly soluble in water, flash point>110℃, reacts violently with pyrrole.
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (97.5%): 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, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzaldehyde, 2-nitro-
Status: Active Update: 06-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11680
Restricted substance: o-Nitrobenzaldehyde
Benzaldehyde, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzaldehyde, 2-nitro-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline] See 3-Nitrobenzaldehyde.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU7300000
- HS 번호
- 29130000
- risk_code
- 22-36/37/38-68
- hazard_code
- Xn,Xi
- safety_code
- 26-24/25-36/37/39-36
- F 고인화성물질
- 8
- 위험 참고 사항
- Irritant
- 자연 발화 온도
- 200 °C (Lit.)
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzaldehyde, 2-nitro-: ACTIVE
응용 분야
개요2-Nitrobenzaldehyde (2-NBA) is a multifunctional compound used in dyes, pharmaceuticals, food, and organic synthesis. Due to its distinctive yellow crystalline appearance, 2-NBA is used as an intermediate in the synthesis of indigo dyes. It is also used in the synthesis of 2-Nitrobenzyl-chitosan and nifedipine. Furthermore, 2-NBA can be used as a preservative in meat products, for the preservation of meat and food (preventing light damage), and has applications in the packaging industry.
용도2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protecting group as well as in the preparation of more effective ones such as o-Nitrophenylethylene glycol.
일반 설명The 2-Nitrobenzyl group of 2-nitrobenzaldehyde is photolabile that can be cleaved when exposed to UV-light.
제조 방법
2-Nitrobenzaldehyde is synthesized from 2-Nitrotoluene by nitration and oxidation.Synthesis of 2-Nitrobenzaldehyde from 2-Nitrotoluene
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추가 설명
정의ChEBI: 2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
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