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123-08-0 molecular structure
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4-hydroxybenzaldehyde

ChemBase ID: 3225
Molecular Formular: C7H6O2
Molecular Mass: 122.12134
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
Oc1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)O
InChI:
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey:
RGHHSNMVTDWUBI-UHFFFAOYSA-N

Cite this record

CBID:3225 http://www.chembase.cn/molecule-3225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxybenzaldehyde
IUPAC Traditional name
P-hydroxybenzaldehyde
4-hydroxybenzaldehyde
Synonyms
4-Hydroxybenzaldehyde
p-Hydroxybenzaldehyde
4-Hydroxybenzaldehyde
P-Hydroxybenzaldehyde
p-Formylphenol
4-Formylphenol
4-Hydroxybenzaldehyde
对羟基苯甲醛
4-羟基苯甲醛
CAS Number
123-08-0
EC Number
204-599-1
MDL Number
MFCD00006939
Beilstein Number
471352
Merck Index
144811
PubChem SID
24901959
24848630
24878861
46509028
160966668
PubChem CID
126
CHEBI ID
17597
CHEMBL
14193
Chemspider ID
123
DrugBank ID
DB03560
FEMA ID
3984
KEGG ID
C00633
Unique Ingredient Identifier
O1738X3Y38
Wikipedia Title
4-Hydroxybenzaldehyde
Flavis Number
5.047

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.320724  H Acceptors
H Donor LogD (pH = 5.5) 1.3757128 
LogD (pH = 7.4) 1.0431234  Log P 1.3821828 
Molar Refractivity 34.6229 cm3 Polarizability 12.825489 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.27  LOG S -1.11 
Solubility (Water) 9.51e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
yellow to tan powder expand Show data source
Melting Point
112-116 °C(lit.) expand Show data source
112-116°C expand Show data source
112–116 °C expand Show data source
115-119°C expand Show data source
Boiling Point
191°C/50mm expand Show data source
310–311 °C expand Show data source
Flash Point
174°C(345°F) expand Show data source
Density
1.129 expand Show data source
1.226 ± 0.06 g/cm3 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Light Sensitive/Store under Argon expand Show data source
RTECS
CU6475000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 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
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥95.0% (HPLC) expand Show data source
≥97% expand Show data source
97% expand Show data source
98% expand Show data source
98.0 expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HOC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150132 external link
Purity: ≥98%
Pink-tan crystals
MP Biomedicals - 05206603 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB03560 external link
Drug information: experimental
Sigma Aldrich - W398403 external link
Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in fiber drum
Sigma Aldrich - 144088 external link
Application
Widely used starting material for polymers and pharmaceuticals.
Packaging
50, 250 g in glass bottle
Sigma Aldrich - 54590 external link
Packaging
1 kg in poly bottle
50, 250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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