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103204-87-1 molecular structure
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3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

ChemBase ID: 117965
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
C1(Oc2c(OC1C)cccc2)C(=O)O
Canonical SMILES:
OC(=O)C1Oc2ccccc2OC1C
InChI:
InChI=1S/C10H10O4/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3,(H,11,12)
InChIKey:
PBEHOGACXXHTFO-UHFFFAOYSA-N

Cite this record

CBID:117965 http://www.chembase.cn/molecule-117965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
IUPAC Traditional name
3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Synonyms
3-Methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
CAS Number
103204-87-1
MDL Number
MFCD03069072
PubChem SID
162090839
PubChem CID
4639352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4639352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2964594  H Acceptors
H Donor LogD (pH = 5.5) -0.5933215 
LogD (pH = 7.4) -1.833955  Log P 1.592893 
Molar Refractivity 47.2641 cm3 Polarizability 18.886534 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
106 - 108°C expand Show data source
Partition Coefficient
1.552 expand Show data source
Hydrophobicity(logP)
1.69 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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