methyl 3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 147123
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: COC(=O)CCc1ccc(cc1)O
• Canonical SMILES: COC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
• InChIKey: XRAMJHXWXCMGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl 3-(4-hydroxyphenyl)propanoate; Methyl 3-(4-hydroxyphenyl)propionate; Methyl 3-(4-hydroxyphenyl)propionate; 对羟基苯丙酸甲酯

Database IDs

• CAS Number: 5597-50-2
• MDL Number: MFCD00071577
• PubChem SID: 162241314; 24862009
• PubChem CID: 79706

CALCULATED PROPERTIES

• Acid pKa: 9.505236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8978488
• LogD (pH = 7.4): 1.8945162
• Log P: 1.8978915
• Molar Refractivity: 48.7166 cm^3
• Polarizability: 19.066612 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 39-41 °C(lit.)
• Boiling Point: 108 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.612

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: HOC6H4CH2CH2CO2CH3

DETAILS

Sigma Aldrich - 360910

Packaging
5 g in glass bottle