3-(3-nitrophenyl)prop-2-enoic acid

• ChemBase编号: 57142
• 分子式: C9H7NO4
• 平均质量: 193.15618
• 单一同位素质量: 193.03750771
• SMILES: c1ccc(cc1/C=C/C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
• InChIKey: WWXMVRYHLZMQIG-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-nitrophenyl)prop-2-enoic acid; (2E)-3-(3-nitrophenyl)prop-2-enoic acid
• IUPAC传统名: 3-(3-nitrophenyl)prop-2-enoic acid; m-nitrocinnamic acid
• 别名: 反式-3-(3-硝基苯基)丙烯酸; 反式-3-硝基肉桂酸; 3-硝基肉桂酸,主要为反式; 3-Nitrocinnamic acid; 3-Nitrocinnamic acid 98%; (2E)-3-(3-Nitrophenyl)acrylic acid; trans-3-(3-Nitrophenyl)acrylic acid; trans-3-Nitrocinnamic acid; 3-Nitrocinnamic acid; 3-[3-Nitrophenyl]-2-propenoic acid; m-NITROCINNAMIC ACID; 3-(3-nitrophenyl)acrylic acid; 3-(3-nitrophenyl)prop-2-enoic acid; 3-Nitrocinnamic acid, predominantly trans

登记号

• CAS号: 555-68-0
• EC号: 209-104-2
• MDL号: MFCD00007277
• Beilstein号: 2211201; 1872713
• 默克索引号: 146595
• PubChem SID: 24847948; 162061905; 24886647
• PubChem CID: 687126

理论计算性质

• Acid pKa: 3.3090637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.098179765
• LogD (pH = 7.4): -1.3480949
• Log P: 2.0760705
• 摩尔折射率: 49.3804 cm^3
• 极化性: 18.12846 Å^3
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-202 °C(lit.); 200-205 °C; 202 - 204°C; 202-204°C; 202-206°C
• 疏水性(logP): 1.982

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: GE0352000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (T); 95%; 97%; 98%
• 级别: purum
• 线性分子式: O2NC6H4CH=CHCO2H

详细说明

MP Biomedicals - 02155877

(3-Nitrocinnamic acid; 3-[3-Nitrophenyl]-2-propenoic acid)

MP Biomedicals - 05207416

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130192

包装
25 g in glass bottle

参考文献

• Selective reduction of the olefinic double bond in the presence of the nitro group has been achieved in high yield with diimide, generated from Hydroxylamine-O-sulfonic acid, A12560 and hydroxylamine sulfate: J. Med. Chem., 38, 636 (1995).