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695186-85-7 molecular structure
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(2E)-3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid

ChemBase ID: 40285
Molecular Formular: C12H13FO3
Molecular Mass: 224.2282232
Monoisotopic Mass: 224.0848725
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(cc1)OCCCF)O
Canonical SMILES:
FCCCOc1ccc(cc1)/C=C/C(=O)O
InChI:
InChI=1S/C12H13FO3/c13-8-1-9-16-11-5-2-10(3-6-11)4-7-12(14)15/h2-7H,1,8-9H2,(H,14,15)/b7-4+
InChIKey:
OYMMKASGSUZMPT-QPJJXVBHSA-N

Cite this record

CBID:40285 http://www.chembase.cn/molecule-40285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid
3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid
3-[4-(3-fluoropropoxy)phenyl]prop-2-enoic acid
Synonyms
3-[4-(3-Fluoropropoxy)phenyl]acrylic acid
CAS Number
695186-85-7
MDL Number
MFCD02082811
PubChem SID
162045048
PubChem CID
5709634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5709634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9561203  H Acceptors
H Donor LogD (pH = 5.5) 0.6877114 
LogD (pH = 7.4) -0.9443305  Log P 2.2393644 
Molar Refractivity 58.9887 cm3 Polarizability 22.123377 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
176 - 178 °C expand Show data source
176-178°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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