3-Methoxy-4-nitrobenzoic acid

HCID 78764CAS 5081-36-7

기본 정보

표준 SMILES: COc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIKey: PWURRRRGLCVBMX-UHFFFAOYSA-N
분자식: C8H7NO5
평균 분자량: 197.14 g/mol
단동위원소 질량: 197.03242232

이름 및 식별자

우선 이름: 3-Methoxy-4-nitrobenzoic acid
IUPAC: 3-methoxy-4-nitrobenzoic acid
영어명: 3-Methoxy-4-nitrobenzoic acid
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

3-Methoxy-4-nitrobenzoic acid5081-36-7Benzoic acid, 3-methoxy-4-nitro-EINECS 225-793-2DTXSID50198840NSC 148471RefChem:94591DTXCID10121331225-793-2PWURRRRGLCVBMX-UHFFFAOYSA-N4-Nitro-3-methoxybenzoic acidMFCD00007353

이름 더 보기

3-Methoxy-4-nitrobenzoic3-Methoxy-4-nitrobenzoicaci3-Methoxy-4-Mitrobenzoic Acid3-METHOXY-4-NITROBENZOIC ACIID3-Methoxy-4-nitrobenzoicAcid>Benzoic acid, 3-methoxy-4-nitro-3-METHOXY-4-NITROBENZOIC ACID, 98+%

4-Nitro-m-anisic Acid3-methoxy-4-nitro-benzoic acidSCHEMBL2238783-(methyloxy)-4-nitrobenzoic acidNSC-148471EN300-62791Z1184587403-Methoxy-4-nitrobenzoicAcid

데이터베이스 식별자

CAS: 5081-36-7
PubChem CID: 78764
DTXSID: DTXSID50198840
UNII: QG2KLY3KYW
EC Number: 225-793-2
Nikkaji: J203.286D

물성

구조 계산 물성

XLogP: 1.8
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: 236

물리화학적 성질

녹는점: 233 · 233-235 °C (lit.)
끓는 점: 334.23 °C · 334.23°C (rough estimate)
밀도: 1.5023 · 1.5023 (rough estimate)
굴절률: 1.57 · 1.5700 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.3 · 3.30±0.10(Predicted)
색상: White to Light yellow to Light orange
수용성: 물에 불용성.
BRN: 2696042 · 2696042
InChI: InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: PWURRRRGLCVBMX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(OC)=C1

화학적 성질

light yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

wgk: 3
ridadr: Cool, dry,tightly closed
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xn
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Methoxy-4-nitrobenzoic acid was used in detection of nitroaromatic compounds by CdSe- quantum dots capped with polyamidoamine dendrimer-1,12-diaminododecane core-generation 4 nanocomposites. It was used in the synthesis of vorozole derivatives.

상·하류 제품 정보

상류 원료

하류 제품

4-Amino-3-methoxybenzoic acid 3-메톡시-4-니트로벤잘데하이드 4-요오도-3-메톡시벤젠카르복실산 메틸3-메톡시-4-니트로벤조에이트 [4-[[5-Chloro-4-(MethylaMino)-2-pyriMidinyl]aMino]-3-Methoxyphenyl]-4-MorpholinylMethanone 메틸-4-아미노-3-플루오로벤조에이트 메틸4-아미노-3-메톡시벤조에이트 3-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide 3-메톡시-4-니트로벤즈아미드 벤젠아세트산,3-메톡시-4-니트로-,1,1-디메틸에틸에스테르

공급사50 곳

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