benzene-1,2-dicarbaldehyde

• ChemBase ID: 69457
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: c1(c(cccc1)C=O)C=O
• Canonical SMILES: O=Cc1ccccc1C=O
• InChI: InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
• InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-dicarbaldehyde
• IUPAC Traditional name: phthalaldehyde
• Synonyms: o-Phthalaldehyde; o-PHTHALALDEHYDE; Phthalaldehyde; Benzene-1,2-dicarboxaldehyde; Phthalaldehyde; Benzene-1,2-dicarboxaldehyde; Phthaldialdehyde; Phthaldialdehyde Reagent; 2-Carboxybenzaldehyde; Phthaldialdehyde; o-Phthalic dicarboxaldehyde; OPA; 1,2-苯二甲醛; 邻苯二醛; 酞醛; 邻苯二甲醛; 邻苯二甲醛试剂

Database IDs

• CAS Number: 643-79-8
• EC Number: 211-402-2
• MDL Number: MFCD00003335
• Beilstein Number: 878317
• PubChem SID: 24887499; 24898111; 24898893; 24844938; 162035183; 24898191; 24898119
• PubChem CID: 4807
• Chemspider ID: 4642
• Wikipedia Title: Phthalaldehyde

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3982505
• LogD (pH = 7.4): 1.3982505
• Log P: 1.3982505
• Molar Refractivity: 39.226 cm^3
• Polarizability: 14.116663 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Low in water
• Apperance: light yellow powder; light yellow to yellow with a green cast powder (may contain lumps); Yellow solid
• Melting Point: 53-56 °C; 53-56°C; 53-57°C; 53-57°C; 54-56 °C; 55.5 - 56°C
• Boiling Point: 266.1°C; 83°C/0.8mm
• Flash Point: 132 °C (269.6 °F); 132 °C; 132°C; 132°C (269.6°F); 132°C(269°F); 269.6 °F
• Density: 1.130; 1.19 g/mL
• Fluorescence: λex 334 nm; λem 455 nm (Thiol Adduct); λex 340 nm; λem 450 nm in reaction buffer (with glycine)

Safety Information

• Storage Condition: 2-8°C, Protect from light
• Storage Warning: Air Sensitive; Corrosive/Toxic/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: TH6950000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi); Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 25-34-43; 25-34-43-50; R:36/37/38; R25 R34 R43 R50
• Safety Statements: 26-36; 26-36/37/39-45-60; 26-36/37/39-45-61; S:20-25-26-37/39; S26 S36/37/39 S45 S61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Toxic, Irritant
• GHS Hazard statements: H300-H317-H314-H318; H301-H314-H317-H400
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC); ≥97.0% (HPLC); ≥98.5% (HPLC); ≥99% (HPLC); ≥99.0% (HPLC); 95+%; 97%; 98%
• Grade: for fluorescence; puriss. p.a.
• Suitability: suitable for fluorescence; suitable for HPLC fluorimetric detection of amino acids
• Ignition Residue: ≤0.1% (as SO4)
• Impurities: ≤0.5% phthalic acid
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Empirical Formula (Hill Notation): C8H6O2

DETAILS

MP Biomedicals - 02102648

Reagent for fluorometric determination of histamine, histidine and other amino acids. Also used for cholesterol assay in the picomole range.

Sigma Aldrich - 79760

Application
For precolumn derivatization of amino acids for HPLC separation. For flow cytometric measurements of protein thiol groups.

Sigma Aldrich - P1378

Application
适用于高效液相色谱分离中氨基酸的柱前衍生化。适于通过流式细胞法测量蛋白巯基。
包装
1, 5, 25, 100 g in glass bottle

Sigma Aldrich - 79765

Application
For precolumn derivatization of amino acids for HPLC separation. For flow cytometric measurements of protein thiol groups.

Sigma Aldrich - 00681

Application
For precolumn derivatization of amino acids for HPLC separation. For flow cytometric measurements of protein thiol groups.

Sigma Aldrich - P0532

Application
柱前衍生化试剂，用于伯胺和氨基酸。荧光衍生物可采用反相高效液相色谱法检测。反应需要 OPA、伯胺和巯基。在存在过量巯基的情况下，可定量测定胺。在存在过量胺的情况下，可定量测定巯基。
Other Notes
每毫升溶液含有 1mg 邻苯二甲醛 (P0657)，并且以 2-巯基乙醇作为巯基部分。

Sigma Aldrich - P7914

Application
对于需要巯基部分替代物的研究者十分有用。需要添加测定胺所需的巯基化合物。需要添加胺以测定巯基。
柱前衍生化试剂，用于伯胺和氨基酸。荧光衍生物可采用反相高效液相色谱法检测。反应需要 OPA、伯胺和巯基。在存在过量巯基的情况下，可定量测定胺。在存在过量胺的情况下，可定量测定巯基。
Linkage
与 P0532 相同，但不包含 2-巯基乙醇。

Sigma Aldrich - P0657

Application
适用于高效液相色谱分离中氨基酸的柱前衍生化。适于通过流式细胞法测量蛋白巯基。

REFERENCES

• Reagent for precolumn derivatization of amino acids: J. Chromat., 359, 231 (1986).