2-hydroxybenzaldehyde

• ChemBase编号: 102902
• 分子式: C7H6O2
• 平均质量: 122.12134
• 单一同位素质量: 122.03677943
• SMILES: Oc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1O
• InChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
• InChIKey: SMQUZDBALVYZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxybenzaldehyde
• IUPAC传统名: salicylaldehyde
• 别名: 2-羟基苯甲醛; 水杨醛; 2-Hydroxybenzaldehyde; SALICYLALDEHYDE; Salicylic aldehyde; o-Hydroxybenzaldehyde; Salicylaldehyde; o-HYDROXYBENZALDEHYDE; 2-hydroxybenzaldehyde

登记号

• CAS号: 90-02-8
• EC号: 201-961-0
• MDL号: MFCD00003317
• Beilstein号: 471388
• 默克索引号: 148326
• PubChem SID: 24899563; 24901432; 24888182; 162090100; 24845444
• PubChem CID: 6998
• CHEBI ID: 16008
• CHEMBL: 108925
• Chemspider ID: 13863618
• FEMA编号: 3004
• 美国药典/FDA物质标识码: 17K64GZH20
• 维基百科标题: Salicylaldehyde
• 欧洲委员会编号: 605
• Flavis Number: 5.055

理论计算性质

• Acid pKa: 8.403256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0316443
• LogD (pH = 7.4): 1.9913932
• Log P: 2.032183
• 摩尔折射率: 34.6229 cm^3
• 极化性: 12.827946 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 1-2 °C(lit.); 1-5°C; -7°C; -7°C
• 沸点: 196°C; 196-197°C; 196–197 °C; 197 °C(lit.); 197°C
• 闪点: 170.6 °F; 76°C(168°F); 77 °C; 77-80 °C
• 密度: 1.146 g/cm^3; 1.146 g/mL at 25 °C(lit.); 1.168; 1.67 g/ml @ 25°C/4°C
• 折射率: 1.5730; n20/D 1.573; n20/D 1.573(lit.)
• 蒸汽压: 1 mm Hg at 33 °C; 1 mmHg ( 33 °C)
• 蒸汽密度: 4.2 (vs air)
• 感官: almond; spicy

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Air & Light Sensitive
• RTECS编号: VN5250000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 联合国危险货物包装类别(PG): None
• 危险公开号: 21/22-36/38-52; 21/22-36/38-52-68; 22-36/37/38; R:10-22
• 安全公开号: 26-36/37; 26-36/37/39; S:16-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H311-H315-H319; H302-H311-H315-H319-H341; H302-H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥99.0% (GC); ≥99.5% (GC); 95+%; 98%; 99%
• 级别: analytical standard; Halal; Kosher; NI; reagent grade
• 杂质: ≤0.2% water; ≤1% phenol
• 有效期: (limited shelf life, expiry date on the label)
• 品质说明: redist.
• 线性分子式: 2-(HO)C6H4CHO

详细说明

MP Biomedicals - 02105160

Reagent for colorimetric assay of isoleucine. Also reacts with ε-amino group of lysine in protein.

MP Biomedicals - 05206570

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W300403

包装
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - S356

包装
1 kg in glass bottle
100, 500 g in glass bottle

Sigma Aldrich - 84160

包装
100, 500 mL in glass bottle

参考文献

• Williams, J.N. and Jacobs, R.M., Biochim. Biophys. Acta , 154 : 323, (1968)
• A convenient method for the racemization of amino acids consists in heating in acetic acid with 0.05 equivalents of an aldehyde, such as salicylaldehyde: J. Org. Chem., 48, 843 (1983).
• For a review of the use of circular dichroism studies of salicylidene derivatives of chiral amines, to establish their absolute configurations using the "salicylidene chirality rule", see: Chem. Rev., 83, 359 (1983).