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306935-84-2 molecular structure
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1,3-dibromo-2-isocyanato-5-(propan-2-yl)benzene

ChemBase ID: 73966
Molecular Formular: C10H9Br2NO
Molecular Mass: 318.99256
Monoisotopic Mass: 316.90508791
SMILES and InChIs

SMILES:
Brc1cc(cc(c1N=C=O)Br)C(C)C
Canonical SMILES:
CC(c1cc(Br)c(c(c1)Br)N=C=O)C
InChI:
InChI=1S/C10H9Br2NO/c1-6(2)7-3-8(11)10(13-5-14)9(12)4-7/h3-4,6H,1-2H3
InChIKey:
AIQYHXAROYBPBR-UHFFFAOYSA-N

Cite this record

CBID:73966 http://www.chembase.cn/molecule-73966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-2-isocyanato-5-(propan-2-yl)benzene
IUPAC Traditional name
1,3-dibromo-2-isocyanato-5-isopropylbenzene
Synonyms
2,6-Dibromo-4-isopropylphenyl isocyanate
CAS Number
306935-84-2
MDL Number
MFCD00832699
PubChem SID
162038885
PubChem CID
2735945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6653156  LogD (pH = 7.4) 4.6653156 
Log P 4.6653156  Molar Refractivity 64.5664 cm3
Polarizability 23.942394 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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