3-hydroxyphenyl acetate

• ChemBase ID: 111126
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: CC(=O)Oc1cccc(O)c1
• Canonical SMILES: CC(=O)Oc1cccc(c1)O
• InChI: InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
• InChIKey: ZZPKZRHERLGEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyphenyl acetate
• IUPAC Traditional name: resorcinol, monoacetate; resorcinol monoacetate
• Synonyms: Resorcinol monoacetate; RESORCINOL MONOACETATE; 1,3-苯二醇单乙酸酯

Database IDs

• CAS Number: 102-29-4
• EC Number: 203-022-0
• MDL Number: MFCD00002266
• PubChem SID: 162103230; 24899408
• PubChem CID: 5055

CALCULATED PROPERTIES

• Acid pKa: 9.030771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2768143
• LogD (pH = 7.4): 1.2669593
• Log P: 1.2769414
• Molar Refractivity: 39.1713 cm^3
• Polarizability: 15.376657 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 283 °C(lit.); 283°C
• Flash Point: >113 °C; >235.4 °F
• Density: 1.223 g/ml; 1.223 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)

Safety Information

• RTECS: VH2750000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41-43-50; R:36/37/38
• Safety Statements: 26-36/37/39-61; S:20-25-26-37/39
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338

Product Information

• Grade: technical grade
• Linear Formula: CH3CO2C6H4-3-(OH)

DETAILS

MP Biomedicals - 05217884

MP Biomedicals Rare Chemical collection

Sigma Aldrich - R856

Packaging
100 g in glass bottle