2-(acetyloxy)benzoic acid

• ChemBase ID: 135061
• Molecular Formular: C9H8O4
• Molecular Mass: 181.15007484
• Monoisotopic Mass: 181.04561357
• SMILES: CC(=O)Oc1ccccc1[13C](=O)O
• Canonical SMILES: CC(=O)Oc1ccccc1[13C](=O)O
• InChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i9+1
• InChIKey: BSYNRYMUTXBXSQ-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)benzoic acid
• IUPAC Traditional name: aspirin
• Synonyms: Aspirin-(carboxyl-13C); Acetylsalicylic acid-α-13C; 阿司匹林-羧基-13C; 乙酰水杨酸-α-13C

Database IDs

• CAS Number: 1173022-25-7
• MDL Number: MFCD04118138
• PubChem SID: 162229336
• PubChem CID: 71309054

CALCULATED PROPERTIES

• Acid pKa: 3.4147992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83532584
• LogD (pH = 7.4): -2.1610374
• Log P: 1.2380897
• Molar Refractivity: 44.4466 cm^3
• Polarizability: 17.147835 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 181.15 by atom % calculation
• Empirical Formula (Hill Notation): 13CC8H8O4

DETAILS

Sigma Aldrich - 603287

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.