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2-[ (3-Bromophenyl) methyl]-3-hydroxypropanenitrile

CAT: 0926-ZAC68230-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-ZAC68230-01Size:100 mg
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CAS Number
1274682-30-2
MDL Number
MFCD18294380
Smiles
C1=CC (=CC (=C1) Br) CC (CO) C#N
Molecular Formula
C10H10BrNO
Molecular Weight
240.1 g/mol
Controlled
No

Chemical Information

2-[(3-Bromophenyl)methyl]-3-hydroxypropanenitrile
CAS Number1274682-30-2
PubChem CID63215126
IUPAC Name2-[(3-bromophenyl)methyl]-3-hydroxypropanenitrile
Molecular FormulaC10H10BrNO
Molecular Weight240.10
XLogP1.9
Topological Polar Surface Area44
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity198
SMILES
C1=CC(=CC(=C1)Br)CC(CO)C#N
InChI
InChI=1S/C10H10BrNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,7H2
InChIKey
KBVGCCGILZJXJN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(3-Bromophenyl)methyl]-3-hydroxypropanenitrile
CAS: 1274682-30-2
CID: 63215126
Formula: C10H10BrNO
MW: 240.10
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.10
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass238.99458
Monoisotopic Mass238.99458
Topological Polar Surface Area44 Ų
Heavy Atom Count13
Formal Charge0
Complexity198
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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