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27738-46-1 molecular structure
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2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

ChemBase ID: 110902
Molecular Formular: C9H8O5
Molecular Mass: 196.15682
Monoisotopic Mass: 196.03717336
SMILES and InChIs

SMILES:
OC(C(=O)O)c1ccc2OCOc2c1
Canonical SMILES:
OC(=O)C(c1ccc2c(c1)OCO2)O
InChI:
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)
InChIKey:
CLUJFRCEPFNVHW-UHFFFAOYSA-N

Cite this record

CBID:110902 http://www.chembase.cn/molecule-110902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
IUPAC Traditional name
2H-1,3-benzodioxol-5-yl(hydroxy)acetic acid
Synonyms
3,4-METHYLENEDIOXYMANDELIC ACID
α-Hydroxy-1,3-benzodioxole-5-acetic acid
3,4-(Methylenedioxy)mandelic acid
α-羟基-1,3-苯并二氧杂环戊烯-5-乙酸
3,4-(亚甲二氧基)苦杏仁酸
CAS Number
27738-46-1
EC Number
248-628-6
MDL Number
MFCD00043585
Beilstein Number
209546
PubChem SID
162096499
24851462
PubChem CID
119618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9015543  H Acceptors
H Donor LogD (pH = 5.5) -2.0323339 
LogD (pH = 7.4) -2.9661064  Log P 0.51906914 
Molar Refractivity 44.4707 cm3 Polarizability 17.738163 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-162 °C 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
Purity
≥98.0% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H8O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216895 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 19079 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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