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6908-41-4 molecular structure
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methyl 4-(hydroxymethyl)benzoate

ChemBase ID: 150566
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
COC(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C9H10O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey:
VBWFYEFYHJRJER-UHFFFAOYSA-N

Cite this record

CBID:150566 http://www.chembase.cn/molecule-150566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(hydroxymethyl)benzoate
IUPAC Traditional name
methyl 4-(hydroxymethyl)benzoate
Synonyms
4-(Hydroxymethyl)benzoic acid methyl ester
Methyl (4-hydroxymethyl)benzoate
Methyl 4-(hydroxymethyl)benzoate
4-羟甲基苯甲酸甲酯
4-(羟甲基)苯甲酸甲酯
CAS Number
6908-41-4
EC Number
230-017-0
MDL Number
MFCD00009984
PubChem SID
24856142
162244727
PubChem CID
81325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.843325  H Acceptors
H Donor LogD (pH = 5.5) 1.209373 
LogD (pH = 7.4) 1.209373  Log P 1.209373 
Molar Refractivity 44.8992 cm3 Polarizability 17.212318 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
46-52°C expand Show data source
47-50 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
HOCH2C6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 266477 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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