4-amino-5-chloro-2-(13C)methoxybenzoic acid

• ChemBase ID: 134805
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 202.59967484
• Monoisotopic Mass: 202.02262564
• SMILES: [13CH3]Oc1cc(c(cc1C(=O)O)Cl)N
• Canonical SMILES: [13CH3]Oc1cc(N)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)/i1+1
• InChIKey: RVEATKYEARPWRE-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-2-(^1^3C)methoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-chloro-2-(^1^3C)methoxybenzoic acid
• Synonyms: 4-Amino-5-chloro-2-(methoxy-13C, d3)-benzoic acid; 4-氨基-5-氯-2-(甲氧基-13C, d3)-苯甲酸

Database IDs

• CAS Number: 1216496-86-4
• MDL Number: MFCD08702798
• PubChem SID: 162229081
• PubChem CID: 71308921

CALCULATED PROPERTIES

• Acid pKa: 4.225298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.048205722
• LogD (pH = 7.4): -1.7689992
• Log P: 1.2482762
• Molar Refractivity: 49.2826 cm^3
• Polarizability: 18.300184 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 °C (dec.)(lit.)
• Mass Shift: M+4

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: 97% (CP)
• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 205.58 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H5D3NO3Cl

DETAILS

Sigma Aldrich - 587079

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.