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21543-49-7 molecular structure
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(6-chloropyridin-3-yl)methanol

ChemBase ID: 41652
Molecular Formular: C6H6ClNO
Molecular Mass: 143.57094
Monoisotopic Mass: 143.0137915
SMILES and InChIs

SMILES:
n1c(Cl)ccc(c1)CO
Canonical SMILES:
OCc1ccc(nc1)Cl
InChI:
InChI=1S/C6H6ClNO/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2
InChIKey:
GOXYBEXWMJZLJB-UHFFFAOYSA-N

Cite this record

CBID:41652 http://www.chembase.cn/molecule-41652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloropyridin-3-yl)methanol
IUPAC Traditional name
(6-chloropyridin-3-yl)methanol
Synonyms
(6-Chloro-3-pyridinyl)methanol
2-Chloro-5-(hydroxymethyl)pyridine
(6-chloropyridin-3-yl)methanol
2-Chloro-5-(hydroxymethyl)pyridine
6-Chloropyridine-3-methanol
2-Chloro-5-hydroxymethylpyridine
2-Chloro-5-hydroxymethylpyridine
6-氯吡啶-3-甲醇
2-氯-5-羟甲基吡啶
CAS Number
21543-49-7
EC Number
000-000-0
MDL Number
MFCD01075226
Beilstein Number
1525126
PubChem SID
24878126
162046415
PubChem CID
177161

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.655383  H Acceptors
H Donor LogD (pH = 5.5) 0.8124385 
LogD (pH = 7.4) 0.81244534  Log P 0.81244546 
Molar Refractivity 36.5831 cm3 Polarizability 13.844704 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39 - 41°C expand Show data source
46-49°C expand Show data source
46-49°C expand Show data source
47 - 49 °C expand Show data source
47-49°C expand Show data source
51-54 °C(lit.) expand Show data source
Boiling Point
120°C/0.4mm expand Show data source
120°C/0.4mm expand Show data source
Hydrophobicity(logP)
0.404 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536016 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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