benzoic acid

• ChemBase ID: 3440
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid
• IUPAC Traditional name: benzoic acid
• Synonyms: Melting point standard 121-123°C; Benzoic Acid; Mettler-Toledo® Calibration substance ME 18555, Benzoic acid; Benzoic acid, ACS; Benzenecarboxylic acid; BENZOIC ACID FREE ACID; BENZOIC ACID ACS REAGENT GRADE; Benzoic acid; Benzoic acid; Carboxybenzene; E210; Dracylic acid; Acidum benzoicum; U - Methoxyamine hydrochloride; Benzoic acid 99.5+%; 熔点标准品 121-123°C; 苯甲酸; Mettler-Toledo® 校准物质 ME 18555，苯甲酸; 苯甲酸, ACS; 苯甲酸; O-甲胲 盐酸盐; 甲氧基胺 盐酸盐; 甲氧胺盐酸盐; 甲氧胺 盐酸盐

Database IDs

• CAS Number: 593-56-6; 65-85-0
• EC Number: 200-618-2
• MDL Number: MFCD00002398
• Beilstein Number: 636131
• Merck Index: 141091
• PubChem SID: 24859861; 160966879; 46504911; 24850906; 24900869; 24846920; 24866769; 24859857; 24871516; 24886630; 24854555; 24847571; 24900868
• PubChem CID: 243
• CHEBI ID: 30746
• CHEMBL: 541
• Chemspider ID: 238
• DrugBank ID: DB03793
• FEMA ID: 2131
• Gmelin ID: 2946
• KEGG ID: D00038
• MeSH Name: benzoic+acid
• Unique Ingredient Identifier: 8SKN0B0MIM
• Wikipedia Title: Benzoic_acid
• Council of Europe Number: 21
• Flavis Number: 8.021
• E Number: E210

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.654471 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -1.24
• Solubility (Water): 7.08e+00 g/l

PROPERTIES

Physical Property

• Solubility: 2.9 g/L in water
• Apperance: Colorless crystalline solid; Cryst.; Crystalline
• Melting Point: 121-123 °C (±0.3°C); 121-124°C; 121-125 °C(lit.); 122 °C; 122.41°C (source)
• Boiling Point: 132-133 °C/10 mmHg; 249 °C(lit.); 249.2°C; 249°C; 250 °C at 1013 hPa
• Flash Point: 121 °C; 121.1°C; 121.5°C (250.7°F); 121°C(250°F); 249.8 °F
• Auto Ignition Point: 1061 °F; 570°C (1058°F); 574 °C at 1013 hPa
• Density: 1.27 g/cm^3; 1.32; 1.321 g/cm^3 at 20 °C
• Refractive Index: 1.5397
• Vapor Pressure: .0011 hPa at 20 °C; 10 mmHg ( 132 °C)
• Vapor Density: 4.2 (air = 1); 4.21 (vs air)
• pKa: 4.202
• Transition Temperature: solidification point 121-124 °C; solidification point 122-123 °C
• pH: 3-5 (20 °C, 0.1%)
• Organoleptic: balsam

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful
• RTECS: DG0875000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37; 37-41; R:22-36/37/38-58
• Safety Statements: 26-36; 26-39; R; S:25-26-29-36/37/39-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: Irritant
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H302-H319-H335; H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280F-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.300); FDA 21 CFR (177.1390); FDA 21 CFR (184.1021)

Pharmacology Properties

• Target: Others
• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (T); ≥99.5%; ≥99.5% (T); ≥99.9% (alkalimetric); 95+%; 99%; 99.5% min; 99.5-100.5% (alkalimetric)
• Grade: ACS; ACS reagent; analytical standard; FG; for the calibration of the thermosystem 900; Halal; Kosher; natural; NI; Ph Eur; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade; TraceCERT®
• Salt Data: Free Base
• Packaging: ampule of 1000 mg
• Suitability: complies for appearance of solution; complies for reaction against H2SO4; meets USP testing specifications
• Ignition Residue: ≤0.005%; ≤0.005% (as SO4); ≤0.05%; ≤0.05% (as SO4)
• Description: qNMR Standard for organic solvents (8.2-7.4 ppm)
• Impurities: ≤0.0005% heavy metals (as Pb); ≤0.002% S compounds; ≤0.002% S-compounds (as S); ≤0.002% sulfur compounds (as S); ≤0.005% CH3OH insol.; ≤0.005% halogen compounds (as Cl); ≤0.005% halogenated compounds (as Cl); ≤0.005% insoluble in methanol; ≤0.03% halogen compounds (as Cl); ≤0.7% water (Karl Fischer); MnO4- reducers, passes test; oxidisable impurities, in accordance; oxidisable substances, complies; readily oxidisable substances, in accordance; residual solvents, complies
• Cation Traces: As: ≤3 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤10 mg/kg; Cu: ≤5 mg/kg; Fe: ≤2 mg/kg; Fe: ≤5 mg/kg; heavy metals (as Pb): ≤5 ppm; Hg: ≤1 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤2 mg/kg; Pb: ≤5 mg/kg; Zn: ≤20 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤0.005%; sulfate (SO42-): ≤20 mg/kg
• Shelf Life: (limited shelf life, expiry date on the certificate and label); (limited shelf life, expiry date on the label)
• Loss on Drying: ≤0.5% loss on drying, 3 h (via H2SO4)
• Purified By: sublimation
• Quality: certified by BAM according to ISO 17025; for calorimetrical determination (approx. 26460 J/g); meets analytical specification of Ph. Eur., BP, USP, FCC, E210; traceable to primary standards (LGC)
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to USP 1055002
• Linear Formula: C6H5COOH

DETAILS

MP Biomedicals - 02191412

ACS Reagent Grade

MP Biomedicals - 02100908

Free Acid
Crystalline
Purity: 99%

DrugBank - DB03793

• Drug Groups: experimental
• Description: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. [PubChem]

Sigma Aldrich - 12353

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 - 06185

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: 7.4 - 8.2 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: MeOD, DMSO-d6
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W213128

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in fiber drum

Sigma Aldrich - 242381

Packaging
25, 100, 500 g in poly bottle
3 kg in poly drum

Sigma Aldrich - W213101

Packaging
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum

Sigma Aldrich - 73983

Legal Information
Mettler-Toledo is a registered trademark of Mettler-Toledo, Inc.

Sigma Aldrich - 109479

Packaging
3 kg in poly drum
500 g in poly bottle
3 kg packaged in open-head poly drums; 25 g, 500 g packaged in poly bottles
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 427608

Packaging
1, 10 g in poly bottle