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6622-91-9 molecular structure
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2-(pyridin-4-yl)acetic acid hydrochloride

ChemBase ID: 7752
Molecular Formular: C7H8ClNO2
Molecular Mass: 173.59692
Monoisotopic Mass: 173.02435618
SMILES and InChIs

SMILES:
C(C(=O)O)c1ccncc1.Cl
Canonical SMILES:
OC(=O)Cc1ccncc1.Cl
InChI:
InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H
InChIKey:
WKJRYVOTVRPAFN-UHFFFAOYSA-N

Cite this record

CBID:7752 http://www.chembase.cn/molecule-7752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)acetic acid hydrochloride
IUPAC Traditional name
4-acetylpyridine hydrochloride
Synonyms
4-Pyridineacetic acid hydrochloride
4-Pyridylacetic acid hydrochloride
4-Pyridineacetic acid hydrochloride
4-Pyridylacetic acid hydrochloride
4-Pyridylacetic acid hydrochloride
4-Pyridineacetic acid hydrochloride
2-(Pyridin-4-yl)acetic acid hydrochloride
吡啶-4-乙酸 盐酸盐
4-吡啶乙酸 盐酸盐
4-吡啶乙酸.盐酸盐
CAS Number
6622-91-9
EC Number
229-576-3
MDL Number
MFCD00012827
Beilstein Number
114124
3696648
PubChem SID
24888072
160971059
24898781
PubChem CID
81097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6799192  H Acceptors
H Donor LogD (pH = 5.5) -1.1503404 
LogD (pH = 7.4) -2.7152617  Log P -0.6188071 
Molar Refractivity 35.2087 cm3 Polarizability 13.643181 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141 °C (dec.)(lit.) expand Show data source
141°C(dec) expand Show data source
ca 136°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (AT) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H7NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P65851 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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