(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

• ChemBase编号: 2235
• 分子式: C9H9BO4
• 平均质量: 191.97636
• 单一同位素质量: 192.05938917
• SMILES: B(O)(O)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
• InChIKey: IEMLKNHGGSYOMP-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid; 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• IUPAC传统名: C9H9BO4; 3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid; (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• 别名: 4-(E-2-羧基乙烯基)苯基硼酸; 4-(反式-2-羧基乙烯基)苯基硼酸; 4-(反式-2-羧基乙烯基)苯硼酸; 4-(2-羧基乙烯)苯硼酸; 4-(Carboxyvin-2-Yl)Phenylboronic Acid; 4-Boronocinnamic acid; 4-(E-2-Carboxyvinyl)benzeneboronic acid 96%; 4-(2-Carboxy-(E)-ethenyl)benzeneboronic acid; 4-(E-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)phenylboronic acid; 4-(trans-2-Carboxyvinyl)benzeneboronic acid; 4-(2-Carboxyvinyl)benzeneboronic acid

登记号

• CAS号: 159896-15-8; 151169-68-5
• MDL号: MFCD01075704
• Beilstein号: 9196727
• PubChem SID: 46506817; 160965688
• PubChem CID: 5288001

理论计算性质

JChem

• Acid pKa: 3.6644742
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1584117
• LogD (pH = 7.4): -1.429611
• Log P: 1.9943
• 摩尔折射率: 47.6054 cm^3
• 极化性: 19.41525 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -2.97
• 溶解度: 2.08e-01 g/l

分子性质

理化性质

• 熔点: 187-193 °C; 222-224°C; 222-224°C; ca 190-196°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 36/37/38
• 安全公开号: 26-37; 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 96%
• Empirical Formula (Hill Notation): C9H9BO4

详细说明

DrugBank - DB02503

Drug information: experimental

Sigma Aldrich - 720569

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of nickel thiocyanate pyridylphenylpropenate polymeric complex