3-Methoxy-5-nitrobenzoic acid

HCID 5300212CAS 78238-12-7

기본 정보

표준 SMILES: COc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
분자식: C8H7NO5
평균 분자량: 197.14 g/mol
단동위원소 질량: 197.03242232

이름 및 식별자

우선 이름: 3-Methoxy-5-nitrobenzoic acid
IUPAC: 3-methoxy-5-nitrobenzoic acid
영어명: 3-METHOXY-5-NITROBENZOIC ACID
분자식: C8H7NO5
분자량: 197.14

이름 및 동의어

3-methoxy-5-nitrobenzoic acid78238-12-7DTXSID00415418RefChem:280441DTXCID90366268879-405-7MFCD013180453-methoxy-5-nitro-benzoic acidBenzoic acid, 3-methoxy-5-nitro-3-METHOXY-5-NITROBENZOICACID5-Nitro-m-anisic acid3-Nitro-5-methoxybenzoic acid

이름 더 보기

3-Methoxy-5-nitrobenzoicaci3-METHOXY-5-NITROBENZOIC ACID ISO 9001：2015 REACH

SCHEMBL10995483-nitro-5-methoxy benzoic acidDTXSID00415-methoxy-3-nitrobenzoic acidQXIIPLXNJAJOMR-UHFFFAOYSA-NCL8093STK687009AKOS000119312

데이터베이스 식별자

CAS: 78238-12-7
PubChem CID: 5300212
DTXSID: DTXSID00415418
EC Number: 879-405-7
Nikkaji: J2.535.106A

물성

구조 계산 물성

XLogP: 2
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: 186 · 186-189 °C
끓는 점: 389.5 · 389.5±27.0 °C(Predicted)
밀도: 1.43 · 1.430±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.36 · 3.36±0.10(Predicted)
InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC(OC)=C1

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 2 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.