sodium 4-aminobenzoate hydrate

• ChemBase ID: 145447
• Molecular Formular: C7H8NNaO3
• Molecular Mass: 177.13309
• Monoisotopic Mass: 177.0401874
• SMILES: c1cc(ccc1C(=O)[O-])N.O.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)N.O.[Na+]
• InChI: InChI=1S/C7H7NO2.Na.H2O/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H,9,10);;1H2/q;+1;/p-1
• InChIKey: HWVSNYIAZJHZFQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-aminobenzoate hydrate
• IUPAC Traditional name: sodium hydrate p-aminobenzoate
• Synonyms: 4-Aminobenzoic acid sodium salt hydrate; 4-氨基苯甲酸 钠盐 水合物

Database IDs

• CAS Number: 206557-08-6
• EC Number: 209-080-3
• MDL Number: MFCD00151040
• PubChem SID: 162239653; 24862022
• PubChem CID: 16212299

CALCULATED PROPERTIES

• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 48.8517 cm^3
• Polarizability: 13.720574 Å^3

PROPERTIES

Safety Information

• RTECS: DG2975000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%
• Linear Formula: H2NC6H4CO2Na·xH2O

DETAILS

Sigma Aldrich - 361178

Packaging
100, 500 g in glass bottle