sodium 4-(propoxycarbonyl)benzen-1-olate

• ChemBase ID: 157994
• Molecular Formular: C10H11NaO3
• Molecular Mass: 202.18231
• Monoisotopic Mass: 202.06058849
• SMILES: CCCOC(=O)c1ccc(cc1)[O-].[Na+]
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)[O-].[Na+]
• InChI: InChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1
• InChIKey: IXMINYBUNCWGER-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(propoxycarbonyl)benzen-1-olate
• IUPAC Traditional name: sodium 4-(propoxycarbonyl)benzenolate
• Synonyms: Propylis parahydroxybenzoas natricum; Sodium propyl 4-hydroxybenzoate; Propyl 4-hydroxybenzoate sodium salt; Propyl-4-hydroxybenzoate sodium salt; Sodium 4-(propoxycarbonyl)phenolate; 对羟基苯甲酸丙酯 钠盐; 4-羟基苯甲酸丙酯钠盐; 尼泊金丙酯钠

Database IDs

• CAS Number: 35285-69-9
• EC Number: 252-488-1
• MDL Number: MFCD00016477
• Beilstein Number: 5183350
• PubChem SID: 162252130; 24890084
• PubChem CID: 23679044

CALCULATED PROPERTIES

• Acid pKa: 8.5000305
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5520568
• LogD (pH = 7.4): 2.5195293
• Log P: 2.5524879
• Molar Refractivity: 59.8871 cm^3
• Polarizability: 18.775743 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DH2850000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Grade: Ph Eur
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C10H11NaO3