2-[(2H)oxy](2H4)benzene-1-(2H)carboxylic acid

• ChemBase ID: 134959
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: c1ccc(c(c1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccccc1O
• InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H)oxy](^2H₄)benzene-1-(^2H)carboxylic acid
• IUPAC Traditional name: 2-[(^2H)oxy](^2H₄)benzene(^2H)carboxylic acid
• Synonyms: 2-Hydroxybenzoic acid-d6; Salicylic acid-d6; 邻羟基苯甲酸-d6; 水杨酸-d6

Database IDs

• EC Number: 200-712-3
• PubChem SID: 162229234
• PubChem CID: 71309006

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.635433 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161 °C
• Boiling Point: 211 °C
• Flash Point: 157 °C; 314.6 °F
• Mass Shift: M+6

Safety Information

• RTECS: VO0525000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 144.04 by atom % calculation
• Empirical Formula (Hill Notation): C7D6O3

DETAILS

Sigma Aldrich - 616796

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.