benzaldehyde

• ChemBase ID: 112658
• Molecular Formular: C7H6O
• Molecular Mass: 106.12194
• Monoisotopic Mass: 106.04186481
• SMILES: O=Cc1ccccc1
• Canonical SMILES: O=Cc1ccccc1
• InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
• InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzaldehyde
• IUPAC Systematic name: Benzenecarbaldehyde; Phenylmethanal
• IUPAC Traditional name: BEZ; benzaldehyde
• Synonyms: PENTADEOTERO BENZALDEHYDE; Benzoic aldehyde; Benzaldehyde; Bitter almond; Benzaldehyde; 人造苦杏仁油; 苯甲醛

Database IDs

• CAS Number: 100-52-7
• EC Number: 202-860-4
• MDL Number: MFCD00003299
• Beilstein Number: 471223
• Merck Index: 141058
• PubChem SID: 24900865; 24847405; 24891583; 24866203; 24846253; 162097388; 24900864
• PubChem CID: 240
• CHEBI ID: 17169
• CHEMBL: 15972
• Chemspider ID: 235
• FEMA ID: 2127
• KEGG ID: D02314
• Unique Ingredient Identifier: TA269SD04T
• Wikipedia Title: Benzaldehyde
• Council of Europe Number: 101
• Flavis Number: 5.013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6857482
• LogD (pH = 7.4): 1.6857482
• Log P: 1.6857482
• Molar Refractivity: 32.642 cm^3
• Polarizability: 12.228048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 3 g/l (20 °C) in water
• Apperance: colorless liquid; Liquid
• Melting Point: −26 °C; -26 °C(lit.); -26°C
• Boiling Point: 178.1 °C; 178-179 °C(lit.); 178-179°C
• Flash Point: 147.2 °F; 62°C(143°F); 63 °C; 64 °C
• Auto Ignition Point: 374 °F
• Density: 1.0415 g/ml, liquid; 1.044 g/cm3 at 20 °C(lit.); 1.047
• Refractive Index: 1.5450; n20/D 1.544-1.546; n20/D 1.545; n20/D 1.545(lit.); n20/D 1.546
• Vapor Pressure: 4 mmHg ( 45 °C)
• Vapor Density: 3.65 (vs air); 3.7 (vs air)
• Viscosity: 1.4 cP (25 °C)
• Std enthalpy of combustion: −3525.1 kJ/mol
• Std enthalpy of formation: −36.8 kJ/mol
• Organoleptic: almond; cherry; sweet

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU4375000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1990; UN1990
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22; R22
• Safety Statements: 24; S2, S24
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  2
• Explode Limits: 1.4 %, 20 °F
• GHS Hazard statements: H302; H302-H227
• GHS Precautionary statements: P262
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1990 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98% (alkalimetric); ≥98.0%; ≥98.0% (GC); ≥99%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 95+%; 97%; 98%; 99+%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ special grade
• Impurities: ≤0.001% nitrobenzene (C6H5NO2); ≤0.05% chlorine compounds; ≤1% acid (as benzoic acid); ≤1% free acid (as C6H5COOH); chlorine, none detected
• Cation Traces: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: redistillation
• Linear Formula: C6H5CHO

DETAILS

MP Biomedicals - 05225203

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 418099

Packaging
100, 500 mL in Sure/Seal™
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 418099.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W212717

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5, 25 kg in comp drum

Sigma Aldrich - 15173

Packaging
bottled under inert gas

Sigma Aldrich - B1334

Packaging
1, 3 kg in glass bottle
18 kg in steel drum
2, 5, 100 g in glass bottle
Quality
Chlorine-free
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W212709

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - 12015

Other Notes
Sales restrictions may apply

Sigma Aldrich - 12010

Other Notes
Sales restrictions may apply

REFERENCES

• For use in protection of amines as benzylidine imines, readily cleaved by acid hydrolysis or hydrogenolysis, see, e.g.: Synthesis, 963 (1989); Synlett, 161 (1990); Org. Synth. Coll., 7, 8 (1990).
• Also used for protection of 1,2- and 1,3-diols as cyclic benzylidene acetals, e.g. by azeotroping in the presence of TsOH: J. Am. Chem. Soc., 104, 7036 (1982). See also Benzaldehyde dimethyl acetal, A11009.