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21553-46-8 molecular structure
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4-methoxy-3,5-dimethylbenzoic acid

ChemBase ID: 86198
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O=C(c1cc(c(c(c1)C)OC)C)O
Canonical SMILES:
COc1c(C)cc(cc1C)C(=O)O
InChI:
InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey:
WXVQURJGDUNJCS-UHFFFAOYSA-N

Cite this record

CBID:86198 http://www.chembase.cn/molecule-86198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3,5-dimethylbenzoic acid
IUPAC Traditional name
4-methoxy-3,5-dimethylbenzoic acid
Synonyms
3,5-Dimethyl-4-methoxybenzoic acid
3,5-Dimethyl-p-anisic acid
4-methoxy-3,5-dimethylbenzoic acid
3,5-Dimethyl-p-anisic acid
3,5-Dimethyl-4-methoxybenzoic acid
3,5-二甲基对茴香酸
3,5-二甲基-4-甲氧基苯甲酸
CAS Number
21553-46-8
EC Number
244-441-9
MDL Number
MFCD00020309
PubChem SID
24882966
162073314
PubChem CID
88944

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3734784  H Acceptors
H Donor LogD (pH = 5.5) 1.3438944 
LogD (pH = 7.4) -0.4083046  Log P 2.5000002 
Molar Refractivity 49.8598 cm3 Polarizability 18.712751 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191 - 192°C expand Show data source
191-195 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.022 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H12O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638692 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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