(E)-3-ニトロけい皮酸

3-Nitrocinnamic acid

HCID 687126CAS 1772-76-5
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey
WWXMVRYHLZMQIG-SNAWJCMRSA-N
分子式
C9H7NO4
平均分子量
193.16 g/mol
単同位体質量
193.0375077

概要

3-nitrocinnamic acid is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It is functionally related to a trans-cinnamic acid.

名称と識別子

優先名称
3-Nitrocinnamic acid
IUPAC
(E)-3-(3-nitrophenyl)prop-2-enoic acid
現地名
(E)-3-ニトロけい皮酸
英語名
3-Nitrocinnamic acid
分子式
C9H7NO4
分子量
193.16

名称と別名

3-Nitrocinnamic acid555-68-0m-Nitrocinnamic acid1772-76-5trans-3-Nitrocinnamic acid(2E)-3-(3-nitrophenyl)prop-2-enoic acid3-Nitrobenzenepropenoic acidCinnamic acid, m-nitro3-(3-nitrophenyl)acrylic acid(2E)-3-(3-nitrophenyl)acrylic acid2-Propenoic acid, 3-(3-nitrophenyl)-, (2E)-CCRIS 1667
名称をさらに表示
(E)-3-ニトロけい皮酸(E)-3-(3-ニトロフェニル)プロペン酸3-ニトロ-trans-けい皮酸(2E)-3-(3-ニトロフェニル)プロパ-2-エン酸(E)-3-(3-ニトロフェニル)アクリル酸m-ニトロ-trans-けい皮酸AKOS B004090RARECHEM BK HC P253OTAVA-BB BB7020401717LABOTEST-BB LT00005570(E)-m-Nitrocinnamic acidTRANS-3-(3-NITROPHENYL)PROPENOIC ACID
Cinnamic acid, m-nitro-(E)-3-(3-Nitrophenyl)-2-propenoic acid(e)-3-nitrocinnamic acidNSC 5408EINECS 209-104-23-(3-Nitrophenyl)-2-propenoic acidtrans-3-(3-Nitrophenyl)acrylic acidAI3-08847

データベース識別子

CAS
1772-76-5、555-68-0
PubChem CID
687126
DTXSID
DTXSID40901345
ChEMBL
CHEMBL1771753
ChEBI
CHEBI:60706
UNII
Z5WU65J930
EC Number
209-104-2
Nikkaji
J9.876K、J95.669D

物性

構造計算による物性

XLogP
1.5
極性表面積
83.1 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
2
重原子数
14

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionOff-white odorless powder; [Alfa Aesar MSDS]

物理化学的性質

融点
200 · 200-202 °C(lit.)
沸点
75 · 75-76 °C(Press: 0.35 Torr)
比重(密度)
1.411 · 1.411±0.06 g/cm3(Predicted)
貯蔵温度
2 · Storage temp. 2-8°C
溶解性
slightly sol. in Alcohol
外見
powder to crystal

安全と法規制

GHS分類

GHS Classification · 4 件

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Propenoic acid, 3-(3-nitrophenyl)-, (E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses ataxia, changes in motor activity, and rigidity in intraperitoneal lethal-dose studies of mice (lethal-dose > 250 mg/kg); [RTECS] A genotoxic nitro compound. [ChemIDplus] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
rtecs
GE0352000
hs_code
2916.39.7900
safety_code
22-24/25

化学と産業

用途と製造

General Manufacturing Information2-Propenoic acid, 3-(3-nitrophenyl)-: INACTIVE

サプライヤー26 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

補足説明

定義ChEBI: A C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring.

関連反応

2 件
反応記録を作成

関連ノート

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