5-Nitrovanillin (HCID 81134)

개요

5-nitrovanillin is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It is functionally related to a vanillin.

이름 및 식별자

우선 이름: 5-Nitrovanillin
IUPAC: 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
영어명: 5-Nitrovanillin
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

5-Nitrovanillin6635-20-74-Hydroxy-3-methoxy-5-nitrobenzaldehydeVanillin, 5-nitro-Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-3-methoxy-4-hydroxy-5-nitrobenzaldehyde4-hydroxy-3-methoxy-5-nitro-benzaldehydeG6SQ47R9WBNSC-35352EINECS 229-633-2NSC-169323-nitro-4-hydroxy-5-methoxybenzaldehyde

이름 더 보기

5-NitroAKOS B029013AURORA 132275-NitrovaniL5-NitrovanilinASISCHEM R408955-Nitrovaniline5-Nitrovanilline

4-hydroxy-5-methoxy-3-nitrobenzaldehydeDTXSID2075344CHEBI:48385EC 229-633-2NSC 16932NSC 353525-NITRO-4-HYDROXY-3-METHOXYBENZALDEHYDERefChem:103282

데이터베이스 식별자

CAS: 6635-20-7
PubChem CID: 81134
DTXSID: DTXSID2075344
ChEBI: CHEBI:48385
UNII: G6SQ47R9WB
EC Number: 229-633-2
Nikkaji: J238K

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 92.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionYellow powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 172 · 172-175 °C (lit.)
끓는 점: 334.23 °C · 334.23°C (rough estimate)
밀도: 1.5023 · 1.5023 (rough estimate)
증기압: 0.001 Pa · 0.001Pa at 25℃
굴절률: 1.57 · 1.5700 (estimate)
인화점: 97 ℃ · 97℃
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 2.1 g/L · 2.1g/L in organic solvents at 20 ℃
물리적 상태: powder to crystal
산도 계수 (pKa): 4.97 · 4.97±0.38(Predicted)
색상: Yellow to Brown to Dark green
수용성: 700 mg/L · 700mg/L at 23℃
BRN: 1973746 · 1973746
InChI: 1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
InChIKey: ZEHYRTJBFMZHCY-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O
LogP: 0.301 at · 0.301 at 23℃
EPA: 5 · 5-Nitrovanillin (6635-20-7)

화학적 성질

yellow-green fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Cease Manufacture Update: 04-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10954

Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Vanillin.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]

응용 분야

용도5-Nitrovanillin is a reagent used in the synthesis of feruloyl and caffeoyl which have antitumor properties.

상·하류 제품 정보

상류 원료

바닐린 아세트산(빙초산)

하류 제품

3,4-다이메톡시-5-니트로-벤잘데하이드 3-Amino-4-hydroxy-5-methoxy-benzaldehyde 3-벤질옥시-4-히드록시-5-니트로-벤즈알데히드

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group.

연결된 노트

불러오는 중…

5-Nitrovanillin

기본 정보

개요