8.22257

Benzoic acid

for synthesis

• Synonym(s): Benzoic acid, Phenylformic acid, Benzene carboxylic acid
• Empirical Formula (Hill Notation): C₇H₆O₂
• CAS Number: 65-85-0
• Molecular Weight: 122.12
• MDL number: MFCD00002398
• UNSPSC Code: 12352106
• EC Index Number: 200-618-2
• NACRES: NA.22

Properties

• grade: for synthesis; synthesis grade
• Quality Level: 200
• vapor pressure: 0.001 hPa ( 20 °C)
• Assay: ≥99% (acidimetric)
• form: solid
• autoignition temp.: 570 °C
• potency: 1700 mg/kg LD₅₀, oral (Rat); >5000 mg/kg LD₅₀, skin (Rabbit)
• pH: 2.5-3.5 (20 °C in H₂O, saturated solution)
• bp: 249 °C/1013 hPa
• mp: 121-123 °C
• transition temp: flash point 121 °C
• density: 1.321 g/cm³ at 20 °C
• bulk density: 500 kg/m³
• storage temp.: 2-30°C
• SMILES string: [O-]C(=O)c1ccccc1.[H+]
• InChI: 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChI key: WPYMKLBDIGXBTP-UHFFFAOYSA-N

Description

Application

• Paper Title: A familiar ring to it: biosynthesis of plant benzoic acids - This study explores the biosynthetic pathways leading to benzoic acid in plants, important for understanding plant metabolism and engineering synthetic pathways for production of benzoic acid derivatives (Widhalm & Dudareva, 2015).
• Paper Title: Pd (II)-catalysed meta-C–H functionalizations of benzoic acid derivatives - Describes a method for the meta-C–H functionalization of benzoic acid derivatives, which could be pivotal for synthetic chemistry applications (Li et al., 2016).

Analysis Note

Assay (acidimetric): ≥ 99.0 %
Melting range (lower value): ≥ 122 °C
Melting range (upper value): ≤ 125 °C
Identity (IR): passes test

Safety Information

• Pictograms: GHS05,GHS08
• Signal Word: Danger
• Hazard Statements: H315 - H318 - H372
• Precautionary Statements: P260 - P264 - P280 - P302 + P352 - P305 + P351 + P338 - P314
• Hazard Classifications: Eye Dam. 1 - Skin Irrit. 2 - STOT RE 1 Inhalation
• Target Organs: Lungs
• Storage Class Code: 6.1C - Combustible, acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• WGK: WGK 1