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100-52-7 molecular structure
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benzaldehyde

ChemBase ID: 112658
Molecular Formular: C7H6O
Molecular Mass: 106.12194
Monoisotopic Mass: 106.04186481
SMILES and InChIs

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

Cite this record

CBID:112658 http://www.chembase.cn/molecule-112658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
100-52-7
EC Number
202-860-4
MDL Number
MFCD00003299
Beilstein Number
471223
Merck Index
141058
PubChem SID
24866203
24847405
24891583
24900865
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6857482  LogD (pH = 7.4) 1.6857482 
Log P 1.6857482  Molar Refractivity 32.642 cm3
Polarizability 12.228048 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
3 g/l (20 °C) in water expand Show data source
Apperance
colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
−26 °C expand Show data source
-26 °C(lit.) expand Show data source
-26°C expand Show data source
Boiling Point
178.1 °C expand Show data source
178-179 °C(lit.) expand Show data source
178-179°C expand Show data source
Flash Point
147.2 °F expand Show data source
62°C(143°F) expand Show data source
63 °C expand Show data source
64 °C expand Show data source
Auto Ignition Point
374 °F expand Show data source
Density
1.0415 g/ml, liquid expand Show data source
1.044 g/cm3 at 20 °C(lit.) expand Show data source
1.047 expand Show data source
Refractive Index
1.5450 expand Show data source
n20/D 1.544-1.546 expand Show data source
n20/D 1.545 expand Show data source
n20/D 1.545(lit.) expand Show data source
n20/D 1.546 expand Show data source
Vapor Pressure
4 mmHg ( 45 °C) expand Show data source
Vapor Density
3.65 (vs air) expand Show data source
3.7 (vs air) expand Show data source
Viscosity
1.4 cP (25 °C) expand Show data source
Std enthalpy of combustion
−3525.1 kJ/mol expand Show data source
Std enthalpy of formation
−36.8 kJ/mol expand Show data source
Organoleptic
almond; cherry; sweet expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
CU4375000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1990 expand Show data source
UN1990 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22 expand Show data source
R22 expand Show data source
Safety Statements
24 expand Show data source
S2, S24 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
2
2
expand Show data source
Explode Limits
1.4 %, 20 °F expand Show data source
GHS Hazard statements
H302 expand Show data source
H302-H227 expand Show data source
GHS Precautionary statements
P262 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1990 9/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98% (alkalimetric) expand Show data source
≥98.0% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99+% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.001% nitrobenzene (C6H5NO2) expand Show data source
≤0.05% chlorine compounds expand Show data source
≤1% acid (as benzoic acid) expand Show data source
≤1% free acid (as C6H5COOH) expand Show data source
chlorine, none detected expand Show data source
Cation Traces
Ca: ≤5 mg/kg expand Show data source
Cd: ≤1 mg/kg expand Show data source
Co: ≤1 mg/kg expand Show data source
Cr: ≤1 mg/kg expand Show data source
Cu: ≤1 mg/kg expand Show data source
Fe: ≤1 mg/kg expand Show data source
K: ≤20 mg/kg expand Show data source
Mg: ≤1 mg/kg expand Show data source
Mn: ≤1 mg/kg expand Show data source
Na: ≤20 mg/kg expand Show data source
Ni: ≤1 mg/kg expand Show data source
Pb: ≤1 mg/kg expand Show data source
Zn: ≤1 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Purified By
redistillation expand Show data source
Linear Formula
C6H5CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225203 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 418099 external link
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 external link
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 external link
Packaging
bottled under inert gas
Sigma Aldrich - B1334 external link
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 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum
Sigma Aldrich - 12015 external link
Other Notes
Sales restrictions may apply
Sigma Aldrich - 12010 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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.
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PATENTS

PATENTS

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INTERNET

INTERNET

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