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104-87-0 molecular structure
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4-methylbenzaldehyde

ChemBase ID: 90685
Molecular Formular: C8H8O
Molecular Mass: 120.14852
Monoisotopic Mass: 120.05751488
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)C
Canonical SMILES:
O=Cc1ccc(cc1)C
InChI:
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChIKey:
FXLOVSHXALFLKQ-UHFFFAOYSA-N

Cite this record

CBID:90685 http://www.chembase.cn/molecule-90685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzaldehyde
IUPAC Traditional name
P-tolualdehyde
Synonyms
4-Formyltoluene
p-Tolualdehyde
4-Methylbenzaldehyde 97%
p-Tolualdehyde
p-tolylaldehyde
4-Methylbenzaldehyde
4-Methylbenzaldehyde
p-Tolualdehyde
4-甲基苯甲醛
对甲基苯甲醛
CAS Number
104-87-0
EC Number
203-246-9
MDL Number
MFCD00006954
Beilstein Number
385772
PubChem SID
24900149
24901194
162077440
24889286
PubChem CID
7725
CHEBI ID
28617
CHEMBL
190927
Chemspider ID
13865424
FEMA ID
3068
KEGG ID
C06758
Unique Ingredient Identifier
GAX22QZ28Q
Wikipedia Title
4-Methylbenzaldehyde
Council of Europe Number
115
Flavis Number
5.029

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1991696  LogD (pH = 7.4) 2.1991696 
Log P 2.1991696  Molar Refractivity 37.6832 cm3
Polarizability 13.994173 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless liquid expand Show data source
Melting Point
-6°C expand Show data source
-6.00 °C expand Show data source
-6°C expand Show data source
Boiling Point
204°C expand Show data source
204°C expand Show data source
204-205 °C expand Show data source
204-205 °C(lit.) expand Show data source
82-85 °C/11 mmHg(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
80°C expand Show data source
80°C(176°F) expand Show data source
Density
1.018 expand Show data source
1.019 g/mL (25 °C) expand Show data source
1.019 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.545 (20 °C) expand Show data source
1.5460 expand Show data source
n20/D 1.545 expand Show data source
n20/D 1.545(lit.) expand Show data source
Organoleptic
cherry expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
CU7034500 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H227 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
Purity
≥96.0% (GC) expand Show data source
≥97% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Impurities
≤2% p-toluylic acid expand Show data source
Linear Formula
CH3C6H4CHO expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T35602 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - W306800 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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