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1325559-26-9 molecular structure
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[2-bromo(1,2,3,4,5,6-13C6)phenyl]methanamine hydrochloride

ChemBase ID: 134827
Molecular Formular: C7H9BrClN
Molecular Mass: 228.46598903
Monoisotopic Mass: 226.980818
SMILES and InChIs

SMILES:
[13cH]1[13cH][13cH][13c]([13c]([13cH]1)CN)Br.Cl
Canonical SMILES:
NC[13c]1[13cH][13cH][13cH][13cH][13c]1Br.Cl
InChI:
InChI=1S/C7H8BrN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H/i1+1,2+1,3+1,4+1,6+1,7+1;
InChIKey:
MDEJOHXOXKDGOU-BTZXTVEYSA-N

Cite this record

CBID:134827 http://www.chembase.cn/molecule-134827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-bromo(1,2,3,4,5,6-13C6)phenyl]methanamine hydrochloride
IUPAC Traditional name
[2-bromo(1,2,3,4,5,6-13C6)phenyl]methanamine hydrochloride
Synonyms
2-Bromobenzyl amine-(phenyl-13C6) hydrochloride
2-溴苄胺-苯基-13C6 盐酸盐
CAS Number
1325559-26-9
MDL Number
MFCD08702897
PubChem SID
162229103
PubChem CID
71308929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
630195 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0931603  LogD (pH = 7.4) 0.015861332 
Log P 1.8677669  Molar Refractivity 42.1542 cm3
Polarizability 16.430235 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
227-230 °C(lit.) expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36/37 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
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 228.41 by atom % calculation expand Show data source
Linear Formula
Br13C6H4CH2NH2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630195 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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