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7053-88-5 molecular structure
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2-hydroxy-3-(propan-2-yl)benzoic acid

ChemBase ID: 149627
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
CC(C)c1cccc(c1O)C(=O)O
Canonical SMILES:
CC(c1cccc(c1O)C(=O)O)C
InChI:
InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
InChIKey:
XGAYQDWZIPRBPF-UHFFFAOYSA-N

Cite this record

CBID:149627 http://www.chembase.cn/molecule-149627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-(propan-2-yl)benzoic acid
IUPAC Traditional name
2-hydroxy-3-isopropylbenzoic acid
Synonyms
3-Isopropylsalicylic acid
2-Hydroxy-3-isopropylbenzoic acid
3-异丙基水杨酸
2-羟基-3-异丙基苯甲酸
CAS Number
7053-88-5
MDL Number
MFCD00075272
PubChem SID
162243790
24861188
PubChem CID
201887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
343668 external link Add to cart Please log in.
Data Source Data ID
PubChem 201887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7855027  H Acceptors
H Donor LogD (pH = 5.5) 0.5688122 
LogD (pH = 7.4) -0.2728904  Log P 3.2222726 
Molar Refractivity 49.4859 cm3 Polarizability 18.717941 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
73-75 °C(lit.) expand Show data source
RTECS
VO4378000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... GABRA1(2554) expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2CHC6H3(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343668 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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