3-メトキシ-5-ニトロ安息香酸

3-Methoxy-5-nitrobenzoic acid

HCID 5300212

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 78238-12-7
標準SMILES: COc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
分子式: C8H7NO5
平均分子量: 197.14 g/mol
単同位体質量: 197.03242232

名称と識別子

優先名称: 3-Methoxy-5-nitrobenzoic acid
IUPAC: 3-methoxy-5-nitrobenzoic acid
現地名: 3-メトキシ-5-ニトロ安息香酸
英語名: 3-METHOXY-5-NITROBENZOIC ACID
分子式: C8H7NO5
分子量: 197.14

名称と別名

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

名称をさらに表示

3-メトキシ-5-ニトロ安息香酸3-Methoxy-5-nitrobenzoicaci3-METHOXY-5-NITROBENZOIC ACID ISO 9001：2015 REACH

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2
極性表面積: 92.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 236

物理化学的性質

融点: 186 · 186-189 °C
沸点: 389.5 · 389.5±27.0 °C(Predicted)
比重(密度): 1.43 · 1.430±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 5 件

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.