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871269-13-5 molecular structure
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4-(3-bromobenzenesulfonyl)morpholine

ChemBase ID: 89983
Molecular Formular: C10H12BrNO3S
Molecular Mass: 306.17618
Monoisotopic Mass: 304.97212625
SMILES and InChIs

SMILES:
Brc1cc(ccc1)S(=O)(=O)N1CCOCC1
Canonical SMILES:
Brc1cccc(c1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C10H12BrNO3S/c11-9-2-1-3-10(8-9)16(13,14)12-4-6-15-7-5-12/h1-3,8H,4-7H2
InChIKey:
BMAMBBTZMVECJZ-UHFFFAOYSA-N

Cite this record

CBID:89983 http://www.chembase.cn/molecule-89983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-bromobenzenesulfonyl)morpholine
IUPAC Traditional name
4-(3-bromobenzenesulfonyl)morpholine
Synonyms
4-(3-Bromophenylsulfonyl)morpholine
4-[(3-Bromophenyl)sulphonyl]morpholine 95%
4-(3-BROMOPHENYLSULFONYL)MORPHOLINE
CAS Number
871269-13-5
MDL Number
MFCD07363828
PubChem SID
162076838
PubChem CID
3696002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3696002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5768809  LogD (pH = 7.4) 1.5768809 
Log P 1.5768809  Molar Refractivity 64.7066 cm3
Polarizability 25.878395 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-136°C expand Show data source
132-136°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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