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1216500-18-3 molecular structure
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(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole

ChemBase ID: 134617
Molecular Formular: C7H5NO
Molecular Mass: 125.07662903
Monoisotopic Mass: 125.05724281
SMILES and InChIs

SMILES:
c1n[13c]2[13cH][13cH][13cH][13cH][13c]2o1
Canonical SMILES:
[13cH]1[13cH][13cH][13c]2[13c]([13cH]1)ocn2
InChI:
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/i1+1,2+1,3+1,4+1,6+1,7+1
InChIKey:
BCMCBBGGLRIHSE-ZFJHNFROSA-N

Cite this record

CBID:134617 http://www.chembase.cn/molecule-134617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole
IUPAC Traditional name
(3a,4,5,6,7,7a-13C6)-1,3-benzoxazole
Synonyms
Benz-13C6-oxazole
苯并-13C6-噁唑
CAS Number
1216500-18-3
PubChem SID
162228893
PubChem CID
11788304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
595772 external link Add to cart Please log in.
Data Source Data ID
PubChem 11788304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3198636  LogD (pH = 7.4) 1.3198653 
Log P 1.3198655  Molar Refractivity 32.7231 cm3
Polarizability 13.840877 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-30 °C(lit.) expand Show data source
Boiling Point
182 °C(lit.) expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
Mass Shift
M+10 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 125.02 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6CH5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595772 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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