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4436-24-2 molecular structure
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2-benzyloxirane

ChemBase ID: 146467
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
c1ccc(cc1)CC1CO1
Canonical SMILES:
O1CC1Cc1ccccc1
InChI:
InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2
InChIKey:
JFDMLXYWGLECEY-UHFFFAOYSA-N

Cite this record

CBID:146467 http://www.chembase.cn/molecule-146467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyloxirane
IUPAC Traditional name
2-benzyloxirane
Synonyms
(Phenylmethyl)oxirane
(2,3-Epoxypropyl)benzene
2-benzyloxirane
(苯基甲基)环氧乙烷
(2,3-环氧丙基)苯
CAS Number
4436-24-2
MDL Number
MFCD00074964
PubChem SID
24860022
162240663
PubChem CID
94826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0259259  LogD (pH = 7.4) 2.0259259 
Log P 2.0259259  Molar Refractivity 40.0813 cm3
Polarizability 15.746965 Å3 Polar Surface Area 12.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-100 °C/17 mmHg(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.02 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.523(lit.) expand Show data source
Hydrophobicity(logP)
1.815 expand Show data source
RTECS
DA0178000 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
26-36/37/39 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332070 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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