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5467-72-1 molecular structure
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2-amino-1-(4-bromophenyl)ethan-1-one hydrochloride

ChemBase ID: 39933
Molecular Formular: C8H9BrClNO
Molecular Mass: 250.52016
Monoisotopic Mass: 248.95560359
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Br)CN.Cl
Canonical SMILES:
NCC(=O)c1ccc(cc1)Br.Cl
InChI:
InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey:
ROAVTVXTYFSQEA-UHFFFAOYSA-N

Cite this record

CBID:39933 http://www.chembase.cn/molecule-39933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(4-bromophenyl)ethan-1-one hydrochloride
IUPAC Traditional name
2-amino-1-(4-bromophenyl)ethanone hydrochloride
Synonyms
2-Amino-1-(4-bromophenyl)-1-ethanone hydrochloride
2-Amino-4'-bromoacetophenone hydrochloride
4-Bromophenacylamine hydrochloride
2-Amino-4′-bromoacetophenone hydrochloride
2-氨基-4'-溴苯乙酮 盐酸盐
CAS Number
5467-72-1
EC Number
226-778-3
MDL Number
MFCD00051998
PubChem SID
24865994
161003240
PubChem CID
2798216

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.230852  H Acceptors
H Donor LogD (pH = 5.5) -0.40364465 
LogD (pH = 7.4) 1.1233541  Log P 1.3755162 
Molar Refractivity 47.4433 cm3 Polarizability 18.385132 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
274 - 276 °C expand Show data source
274-276°C expand Show data source
280-285(dec.)°C expand Show data source
285 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
RTECS
AM5840000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
TSCA Listed
false 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
96% expand Show data source
98% expand Show data source
Linear Formula
BrC6H4COCH2NH2·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415340 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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