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100-83-4 molecular structure
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3-hydroxybenzaldehyde

ChemBase ID: 75838
Molecular Formular: C7H6O2
Molecular Mass: 122.12134
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
O=Cc1cc(ccc1)O
Canonical SMILES:
O=Cc1cccc(c1)O
InChI:
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
InChIKey:
IAVREABSGIHHMO-UHFFFAOYSA-N

Cite this record

CBID:75838 http://www.chembase.cn/molecule-75838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxybenzaldehyde
IUPAC Traditional name
3-hydroxybenzaldehyde
Synonyms
NSC 3504
m-Hydroxybenzaldehyde
m-Formylphenol
3-Formylphenol
3-Hydroxybenzaldehyde
3-Hydroxybenzaldehyde
m-HYDROXYBENZALDEHYDE
间羟基苯甲醛
3-羟基苯甲醛
CAS Number
100-83-4
EC Number
202-892-9
MDL Number
MFCD00003368
Beilstein Number
507099
PubChem SID
24895491
162040756
PubChem CID
101
CHEBI ID
16207
CHEMBL
243816
Chemspider ID
21105795
KEGG ID
C03067
Wikipedia Title
3-Hydroxybenzaldehyde

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.944961  H Acceptors
H Donor LogD (pH = 5.5) 1.382028 
LogD (pH = 7.4) 1.3700517  Log P 1.3821828 
Molar Refractivity 34.6229 cm3 Polarizability 12.82611 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
faintly yellow to light brown expand Show data source
light-tan crystals expand Show data source
Off-White Solid expand Show data source
Melting Point
100-103 °C expand Show data source
100-103 °C(lit.) expand Show data source
100–103 °C expand Show data source
102-104°C expand Show data source
102-105°C expand Show data source
Boiling Point
191 °C/50 mmHg(lit.) expand Show data source
191 °C (50 mmHg) expand Show data source
191°C/50mm expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
CU6450000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
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
Purity
≥95.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
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Linear Formula
HOC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157415 external link
(3-Hydroxybenzaldehyde)
Yellow crystals.
MP Biomedicals - 05210632 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H19808 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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