3,4-다이메톡시-5-니트로-벤조산

3,4-Dimethoxy-5-nitrobenzoic acid

HCID 21928624

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 91004-48-7
표준 SMILES: COc1cc(C(=O)O)cc([N+](=O)[O-])c1OC
InChIKey: GQNSKXYALDGGGN-UHFFFAOYSA-N
분자식: C9H9NO6
평균 분자량: 227.17 g/mol
단동위원소 질량: 227.04298701

이름 및 식별자

우선 이름: 3,4-Dimethoxy-5-nitrobenzoic acid
IUPAC: 3,4-dimethoxy-5-nitrobenzoic acid
현지명: 3,4-다이메톡시-5-니트로-벤조산
영어명: 3,4-Dimethoxy-5-nitro-benzoic acid
분자식: C9H9NO6
분자량: 227.17

이름 및 동의어

3,4-dimethoxy-5-nitrobenzoic acid91004-48-73,4-DIMETHOXY-5-NITRO-BENZOIC ACIDMFCD00015925SCHEMBL1447399SCHEMBL29493652DTXSID906202513,4-dimethoxy-5-nitrobenzoicacidGQNSKXYALDGGGN-UHFFFAOYSA-N3-nitro-4,5-dimethoxybenzoic acidRDA00448AKOS009487149

이름 더 보기

3,4-다이메톡시-5-니트로-벤조산Oxiracetam impurity 343,4-dimethoxy-5-nitrobenzoic acid(WXC04825)3,4-dimethoxy-5-nitrobenzoic acid (innovative process)

Benzoic acid,3,4-dimethoxy-5-nitro-AB85346Benzoic acid, 3,4-dimethoxy-5-nitro-AS-61927SY193319CS-0147421EN300-86001W15537

데이터베이스 식별자

CAS: 91004-48-7
PubChem CID: 21928624
DTXSID: DTXSID90620251
EC Number: 160-947-1
Nikkaji: J181.459A

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 102 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 276

물리화학적 성질

녹는점: 194 · 194-195 °C(Solv: water (7732-18-5); ethanol (64-17-5))
끓는 점: 399.4 · 399.4±42.0 °C(Predicted)
밀도: 1.403 · 1.403±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 3.73 · 3.73±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.