benzene-1,3-dicarbaldehyde

• ChemBase ID: 71013
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: C(=O)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)C=O
• InChI: InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
• InChIKey: IZALUMVGBVKPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 1,3-diformylbenzene
• Synonyms: Isophthalaldehyde; Benzene-1,3-dicarboxaldehyde; Isophthalaldehyde; Isophthaldialdehyde; Isophthalaldehyde; Isophthalic dicarboxaldehyde; 1,3-苯二甲醛; 间苯二甲醛

Database IDs

• CAS Number: 626-19-7
• EC Number: 210-935-8
• MDL Number: MFCD00003372
• Beilstein Number: 1561038
• PubChem SID: 162036719; 24847208; 24881363
• PubChem CID: 34777

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: 14.114506 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88 °C(lit.); 87-89 °C; 87-91°C; 88 - 90°C; 88-90°C
• Boiling Point: 136°C/17mm
• Hydrophobicity(logP): 1.358

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: NT1981000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 95-97%; 97%; 98%
• Grade: purum
• Linear Formula: C6H4-1,3-(CHO)2

DETAILS

MP Biomedicals - 02190219

Purity: 95-97%

MP Biomedicals - 05212702

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115282

Packaging
5, 25 g in glass bottle