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75876-96-9 | Benzoic acid, 4-bromo-, compd. with N,N-diethylethanamine (1:1)
CAS No: 75876-96-9 Catalog No: AG005HDB MDL No:
Product Description
Catalog Number:
AG005HDB
Chemical Name:
Benzoic acid, 4-bromo-, compd. with N,N-diethylethanamine (1:1)
CAS Number:
75876-96-9
Molecular Formula:
C13H20BrNO2
Molecular Weight:
302.2074
IUPAC Name:
4-bromobenzoic acid;N,N-diethylethanamine
InChI:
InChI=1S/C7H5BrO2.C6H15N/c8-6-3-1-5(2-4-6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChI Key:
WMJOFBQOZYZDHB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Br.CCN(CC)CC
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.068g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.212g/mol
Monoisotopic Mass:
301.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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