3-hydroxybenzaldehyde

• ChemBase ID: 75838
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: O=Cc1cc(ccc1)O
• Canonical SMILES: O=Cc1cccc(c1)O
• InChI: InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
• InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzaldehyde
• IUPAC Traditional name: 3-hydroxybenzaldehyde
• Synonyms: NSC 3504; m-Hydroxybenzaldehyde; m-Formylphenol; 3-Formylphenol; 3-Hydroxybenzaldehyde; 3-Hydroxybenzaldehyde; m-HYDROXYBENZALDEHYDE; 间羟基苯甲醛; 3-羟基苯甲醛

Database IDs

• CAS Number: 100-83-4
• EC Number: 202-892-9
• MDL Number: MFCD00003368
• Beilstein Number: 507099
• PubChem SID: 24895491; 162040756
• PubChem CID: 101
• CHEBI ID: 16207
• CHEMBL: 243816
• Chemspider ID: 21105795
• KEGG ID: C03067
• Wikipedia Title: 3-Hydroxybenzaldehyde

CALCULATED PROPERTIES

• Acid pKa: 8.944961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.382028
• LogD (pH = 7.4): 1.3700517
• Log P: 1.3821828
• Molar Refractivity: 34.6229 cm^3
• Polarizability: 12.82611 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: faintly yellow to light brown; light-tan crystals; Off-White Solid
• Melting Point: 100-103 °C; 100-103 °C(lit.); 100–103 °C; 102-104°C; 102-105°C
• Boiling Point: 191 °C/50 mmHg(lit.); 191 °C (50 mmHg); 191°C/50mm

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU6450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 97%
• Grade: purum
• Linear Formula: HOC6H4CHO

DETAILS

MP Biomedicals - 02157415

(3-Hydroxybenzaldehyde)
Yellow crystals.

MP Biomedicals - 05210632

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H19808

Packaging
100, 500 g in poly bottle
5 g in glass bottle