potassium 2-carboxybenzoate

• ChemBase ID: 103664
• Molecular Formular: C8H5KO4
• Molecular Mass: 204.2212
• Monoisotopic Mass: 203.98249032
• SMILES: [K+].OC(=O)c1ccccc1C(=O)[O-]
• Canonical SMILES: OC(=O)c1ccccc1C(=O)[O-].[K+]
• InChI: InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
• InChIKey: IWZKICVEHNUQTL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-carboxybenzoate
• IUPAC Traditional name: potassium hydrogen phthalate; potassium ion hydrogen phthalate
• Synonyms: Potassium hydrogen phthalate, 0.05N Standardized Solution; Potassium hydrogen phthalate, primary standard, ACS; Buffer solution pH 2.0 (20°C); Buffer solution pH 9.0 (20°C); Potassium hydrogen phthalate; hydrogen potassium phthalate;; phthalic acid potassium salt;; potassium biphthalate;; potassium acid phthalate;; 1,2-benzenedicarboxylic acid,; monopotassium salt;; KHP; KHPh; Potassium hydrogen phthalate; Potassium Acid Phthalate; Potassium Biphthalate; 1,2-Benzenedicarboxylic Acid Monopotassium Salt; Hydrogen Potassium Phthalate; Phthalic Acid Monopotassium Salt; Potassium phthalate monobasic; POTASSIUM HYDROGEN PHTHALATE, ACS; Potassium hydrogen phthalate; KHP; Potassium phthalate monobasic; 邻苯二甲酸氢钾, 0.05N标准溶液; 邻苯二甲酸氢钾, 基准物, ACS; 缓冲溶液 pH 2.0（20°C）; 缓冲溶液 pH 9.0（20°C）; 邻苯二甲酸氢钾; 苯二甲酸氢钾; 邻苯二甲酸 单钾盐; 酞酸氢钾; 邻苯二甲酸氢钾

Database IDs

• CAS Number: 877-24-7
• EC Number: 231-791-2; 212-889-4
• MDL Number: MFCD00013070
• Beilstein Number: 3637128
• Merck Index: 147612
• PubChem SID: 24860117; 24850834; 24869111; 162091001; 24881852; 24881853; 24890269; 24898152; 24869110
• PubChem CID: 23676735; 13413
• Chemspider ID: 12839
• Wikipedia Title: Potassium_hydrogen_phthalate

CALCULATED PROPERTIES

• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 51.4075 cm^3
• Polarizability: 14.991259 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 25 g/100 ml in water; H2O: soluble0.1 M at 20 °C, clear, colorless; H2O: soluble100 mg/mL, clear, colorless; slightly soluble in alcohol
• Apperance: Liquid; White crystalline powder; White or colorless solid
• Melting Point: ~295 °C (decomposes); 295-300 °C (dec.)(lit.); 295-300°C (dec); 297°C dec.
• Boiling Point: 97-98 °C/740 mmHg(lit.); 98.5-99.5 °C/740 mmHg(lit.)
• Flash Point: Non-flammable
• Density: 1.002 g/mL at 25 °C(lit.); 1.636; 1.636 g/cm^3; 1.636 g/ml
• Absorption Wavelength: λ: 330 nm Amax: ≤0.05; λ: 340 nm Amax: ≤0.03; λ: 350 nm Amax: ≤0.02; λ: 500 nm Amax: ≤0.02
• pKa: 5.4
• pH: 2.00±0.02; 3.5-5.0; 3.5-5.0 (25 °C, 0.1 M in H2O); 4.00-4.02 (25.0 °C±0.2 °C, 0.05 M); 9.00±0.02

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CZ4326000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3264
• German water hazard class: 2; nwg
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: R:22; R36 R37 R38
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• Main Hazard: Irritant to eyes, skin,; and respiratory system
• GHS Hazard statements: H312-H303
• GHS Precautionary statements: P280-P302+P352-P322-P312-P363-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3264 8/PG 2

Product Information

• Purity: ≥99%; ≥99.5%; ≥99.5% (T); ≥99.95%; 99%; 99.8-100.2%; 99.9-100.1%; 99.95-100.05%; 99.95-100.05% dry basis
• Grade: ACS; analytical standard (for titrimetry); for HPLC; JIS special grade; puriss. p.a.; REAGENT; TraceCERT®
• Suitability: corresponds for filter test
• Description: qNMR Standard for D2O (8.2 ppm / 7.5 ppm)
• Impurities: <0.005% Insoluble matter; <0.005% Phosphorus (P); ≤0.002% S compounds; ≤0.003% Cl compounds; ≤0.005% insolubles; insoluble matter, passes filter test
• Cation Traces: Al: <0.0005%; Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: <0.005%; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: <0.0005%; Cu: ≤5 mg/kg; Fe: <0.0005%; Fe: ≤5 mg/kg; Fe: ≤5 ppm; heavy metals (as Pb): ≤5 ppm; Li: ≤5 mg/kg; Mg: <0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: <0.005%; Na: ≤0.005%; Na: ≤100 mg/kg; NH4+: <0.05%; Ni: ≤5 mg/kg; Pb: <0.001%; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: <0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): <0.003%; chloride (Cl-): ≤10 mg/kg; chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): <0.002%; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Loss on Drying: ≤0.05% loss on drying, 110 °C; ≤0.2% loss on drying, 105 °C
• Quality: certified by BAM, according to ISO 17025
• λ: 10 % in H2O
• Product Line: BioUltra
• abs.: absorption0.1M/309 nm, H2O cut-off
• Linear Formula: HOOCC6H4COOK

DETAILS

MP Biomedicals - 02152561

ACS Reagent Grade
Purity: 99.95 to 100.05% (dried basis)

Sigma Aldrich - 456098

General description
Visit our Titration Center to learn more.
Packaging
500 mL in poly bottle

Sigma Aldrich - 456101

General description
Visit our Titration Center to learn more.
Packaging
500 mL in poly bottle

Sigma Aldrich - 14659

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemical Shift: ~7-8 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: D2O, MeOD
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Certified Standards for Quantitative 1H-NMR (qNMR)

Sigma Aldrich - 60357

Analysis Note
Exact concentration, expiry date and detailed information on certification can be found on the certificate and certification report, included in each package. Content and expiry date on label.

Sigma Aldrich - P1088

包装
100, 500 g in poly bottle

Sigma Aldrich - 179922

Packaging
1 kg in poly bottle
100, 500 g in poly bottle

Sigma Aldrich - 24-4100

Suitability
pH standard solution