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57455-06-8 molecular structure
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(3-iodophenyl)methanol

ChemBase ID: 3027
Molecular Formular: C7H7IO
Molecular Mass: 234.03435
Monoisotopic Mass: 233.95416284
SMILES and InChIs

SMILES:
OCc1cccc(I)c1
Canonical SMILES:
OCc1cccc(c1)I
InChI:
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey:
QGCCNWSXJHGUNL-UHFFFAOYSA-N

Cite this record

CBID:3027 http://www.chembase.cn/molecule-3027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-iodophenyl)methanol
IUPAC Traditional name
(3-iodophenyl)methanol
3-iodo-benzyl alcohol
Synonyms
3-Iodobenzyl alcohol
3-Iodo-Benzyl Alcohol
3-Iodobenzyl alcohol
m-Iodobenzyl alcohol
(3-Iodophenyl)Methanol
3-碘苄醇
3-碘苯甲醇
CAS Number
57455-06-8
EC Number
260-744-9
MDL Number
MFCD00004635
Beilstein Number
3234821
PubChem SID
24851290
160966474
46505183
PubChem CID
42300

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.933492  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 17.953405 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.95  LOG S -2.85 
Solubility (Water) 3.29e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
252 °C/711 mmHg(lit.) expand Show data source
254-255°C expand Show data source
254-255°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.840 expand Show data source
1.842 expand Show data source
1.842 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6350 expand Show data source
n20/D 1.636(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
RTECS
DO8318000 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
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
IC6H4CH2OH expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB03339 external link
Drug information: experimental
Sigma Aldrich - 187887 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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