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214554-18-4 molecular structure
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2-fluoro-4-(hydroxymethyl)benzoic acid

ChemBase ID: 95038
Molecular Formular: C8H7FO3
Molecular Mass: 170.1377832
Monoisotopic Mass: 170.0379223
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(cc1)CO)F
Canonical SMILES:
OCc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C8H7FO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKey:
ZCRWSMHXYHEAQD-UHFFFAOYSA-N

Cite this record

CBID:95038 http://www.chembase.cn/molecule-95038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(hydroxymethyl)benzoic acid
IUPAC Traditional name
2-fluoro-4-(hydroxymethyl)benzoic acid
Synonyms
4-Carboxy-3-fluorobenzyl alcohol
2-Fluoro-4-(hydroxymethyl)benzoic acid 98%
2-Fluoro-4-(hydroxymethyl)benzoic acid
2-氟-4-(羟甲基)苯甲酸
CAS Number
214554-18-4
MDL Number
MFCD08741375
PubChem SID
162081689
PubChem CID
9793959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9793959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2954137  H Acceptors
H Donor LogD (pH = 5.5) -1.1810256 
LogD (pH = 7.4) -2.4208872  Log P 1.0061809 
Molar Refractivity 40.3465 cm3 Polarizability 14.915601 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-175 °C expand Show data source
170-175°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7FO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682446 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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