6-hydroxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 142005
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1cc2c(cc1O)C=C(CO2)C=O
• Canonical SMILES: Oc1cc2C=C(COc2cc1)C=O
• InChI: InChI=1S/C10H8O3/c11-5-7-3-8-4-9(12)1-2-10(8)13-6-7/h1-5,12H,6H2
• InChIKey: JSPGOHYLKVWWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-hydroxy-2H-chromene-3-carbaldehyde
• Synonyms: 6-Hydroxychromene-3-carboxaldehyde; 6-Hydroxy-2H-1-benzopyran-3-carboxaldehyde; 6-Hydroxy-2H-chromene-3-carboxaldehyde; 6-羟基苯并吡喃-3-甲醛; 6-羟基-2H-苯并吡喃-3-甲醛

Database IDs

• CAS Number: 134822-76-7
• EC Number: 000-000-0
• MDL Number: MFCD03548123; MFCD01076587
• Beilstein Number: 6646155
• PubChem SID: 24881409; 162236237
• PubChem CID: 4770815

CALCULATED PROPERTIES

• Acid pKa: 9.829974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1495696
• LogD (pH = 7.4): 1.1479881
• Log P: 1.1495898
• Molar Refractivity: 48.4491 cm^3
• Polarizability: 18.155577 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C; 170-174 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 592749

Packaging
1 g in glass bottle
250 mg in glass bottle