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18282-51-4 molecular structure
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(4-iodophenyl)methanol

ChemBase ID: 90416
Molecular Formular: C7H7IO
Molecular Mass: 234.03435
Monoisotopic Mass: 233.95416284
SMILES and InChIs

SMILES:
OCc1ccc(cc1)I
Canonical SMILES:
OCc1ccc(cc1)I
InChI:
InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey:
CNQRHSZYVFYOIE-UHFFFAOYSA-N

Cite this record

CBID:90416 http://www.chembase.cn/molecule-90416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-iodophenyl)methanol
IUPAC Traditional name
benzenemethanol, 4-iodo-
Synonyms
4-Iodobenzyl alcohol
4-Iodobenzyl alcohol
p-Iodobenzyl alcohol
4-碘苄醇
CAS Number
18282-51-4
EC Number
000-000-0
MDL Number
MFCD01732720
Beilstein Number
1931621
PubChem SID
24874338
162077226
PubChem CID
29012

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.977885  H Acceptors
H Donor LogD (pH = 5.5) 2.1348405 
LogD (pH = 7.4) 2.1348405  Log P 2.1348405 
Molar Refractivity 46.2364 cm3 Polarizability 17.953363 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-74°C expand Show data source
72-74°C expand Show data source
72-75 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
RTECS
DO8318020 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
97% expand Show data source
Linear Formula
IC6H4CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523496 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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