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100861-38-9 molecular structure
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2-(3-methoxy-4-methylphenyl)acetic acid

ChemBase ID: 252097
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
c1(cc(CC(=O)O)ccc1C)OC
Canonical SMILES:
COc1cc(ccc1C)CC(=O)O
InChI:
InChI=1S/C10H12O3/c1-7-3-4-8(6-10(11)12)5-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
XCHVZBMNFXWCTR-UHFFFAOYSA-N

Cite this record

CBID:252097 http://www.chembase.cn/molecule-252097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxy-4-methylphenyl)acetic acid
IUPAC Traditional name
(3-methoxy-4-methylphenyl)acetic acid
Synonyms
(3-methoxy-4-methylphenyl)acetic acid
CAS Number
100861-38-9
MDL Number
MFCD06208114
PubChem SID
164308007
PubChem CID
9118390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24066 external link Add to cart Please log in.
Data Source Data ID
PubChem 9118390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.282416  H Acceptors
H Donor LogD (pH = 5.5) 0.72572464 
LogD (pH = 7.4) -1.0089812  Log P 1.9667442 
Molar Refractivity 48.87 cm3 Polarizability 18.812193 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
1.832 expand Show data source
Purity
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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