4-[(dimethylcarbamoyl)oxy]benzoic acid

• ChemBase ID: 51279
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Oc1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H11NO4/c1-11(2)10(14)15-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: HWLJNIMQTJLYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylcarbamoyl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(dimethylcarbamoyl)oxy]benzoic acid
• Synonyms: 4-N,N-Dimethylcarbamoyloxy-benzoic acid

Database IDs

• MDL Number: MFCD16090021
• PubChem SID: 162056042
• PubChem CID: 45496653

CALCULATED PROPERTIES

• Acid pKa: 4.2168603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.049154613
• LogD (pH = 7.4): -1.6700174
• Log P: 1.3518963
• Molar Refractivity: 52.9167 cm^3
• Polarizability: 20.129934 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%