4-hydroxybenzaldehyde

• ChemBase ID: 3225
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)O
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
• InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzaldehyde
• IUPAC Traditional name: P-hydroxybenzaldehyde; 4-hydroxybenzaldehyde
• Synonyms: 4-Hydroxybenzaldehyde; p-Hydroxybenzaldehyde; 4-Hydroxybenzaldehyde; P-Hydroxybenzaldehyde; p-Formylphenol; 4-Formylphenol; 4-Hydroxybenzaldehyde; 对羟基苯甲醛; 4-羟基苯甲醛

Database IDs

• CAS Number: 123-08-0
• EC Number: 204-599-1
• MDL Number: MFCD00006939
• Beilstein Number: 471352
• Merck Index: 144811
• PubChem SID: 24901959; 24848630; 24878861; 46509028; 160966668
• PubChem CID: 126
• CHEBI ID: 17597
• CHEMBL: 14193
• Chemspider ID: 123
• DrugBank ID: DB03560
• FEMA ID: 3984
• KEGG ID: C00633
• Unique Ingredient Identifier: O1738X3Y38
• Wikipedia Title: 4-Hydroxybenzaldehyde
• Flavis Number: 5.047

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.320724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3757128
• LogD (pH = 7.4): 1.0431234
• Log P: 1.3821828
• Molar Refractivity: 34.6229 cm^3
• Polarizability: 12.825489 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.27
• LOG S: -1.11
• Solubility (Water): 9.51e+00 g/l

PROPERTIES

Physical Property

• Apperance: Powder; yellow to tan powder
• Melting Point: 112-116 °C(lit.); 112-116°C; 112–116 °C; 115-119°C
• Boiling Point: 191°C/50mm; 310–311 °C
• Flash Point: 174°C(345°F)
• Density: 1.129; 1.226 ± 0.06 g/cm^3

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Light Sensitive/Store under Argon
• RTECS: CU6475000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥95.0% (HPLC); ≥97%; 97%; 98%; 98.0
• Grade: Halal; Kosher
• Linear Formula: HOC6H4CHO

DETAILS

MP Biomedicals - 02150132

Purity: ≥98%
Pink-tan crystals

MP Biomedicals - 05206603

MP Biomedicals Rare Chemical collection

DrugBank - DB03560

Drug information: experimental

Sigma Aldrich - W398403

Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in fiber drum

Sigma Aldrich - 144088

Application
Widely used starting material for polymers and pharmaceuticals.
Packaging
50, 250 g in glass bottle

Sigma Aldrich - 54590

Packaging
1 kg in poly bottle
50, 250 g in poly bottle