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76153-06-5 molecular structure
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5-bromo-3-methylbenzene-1,2-diamine

ChemBase ID: 41565
Molecular Formular: C7H9BrN2
Molecular Mass: 201.06376
Monoisotopic Mass: 199.9949103
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Br)C)N)N
Canonical SMILES:
Brc1cc(C)c(c(c1)N)N
InChI:
InChI=1S/C7H9BrN2/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,9-10H2,1H3
InChIKey:
UOFSLKHZOPVGHG-UHFFFAOYSA-N

Cite this record

CBID:41565 http://www.chembase.cn/molecule-41565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methylbenzene-1,2-diamine
IUPAC Traditional name
5-bromo-3-methylbenzene-1,2-diamine
Synonyms
5-Bromo-3-methylbenzene-1,2-diamine
5-Bromo-3-methyl-1,2-benzenediamine
CAS Number
76153-06-5
MDL Number
MFCD06411036
PubChem SID
162046328
PubChem CID
1516397

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5864884  LogD (pH = 7.4) 1.5974267 
Log P 1.5975679  Molar Refractivity 48.1228 cm3
Polarizability 17.178503 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58 - 60 °C expand Show data source
58-60°C expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
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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