Benzyl chloride-d7

CAT: 0926-FB162421-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-FB162421-01Size:0.5 g

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CAS Number

59502-05-5

MDL Number

MFCD00000891

Smiles

[2H]C1=C (C (=C (C (=C1[2H]) [2H]) C ([2H]) ([2H]) Cl) [2H]) [2H]

Molecular Formula

C7D7Cl

Molecular Weight

133.62 g/mol

Controlled

Yes

Chemical Information

alpha-Bromo(2H7)toluene

See also: Benzene-d5, (chloromethyl-d2)- (annotation moved to).

CAS Number	59502-05-5
PubChem CID	2724149
IUPAC Name	1-[chloro(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene
Molecular Formula	C7H7Cl
Molecular Weight	133.62
XLogP	2.3
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	55

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])Cl)[2H])[2H]

InChI

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2

InChIKey

KCXMKQUNVWSEMD-XZJKGWKKSA-N

Chemical Structure

2D Structure

CAS: 59502-05-5

CID: 2724149

Formula: C7H7Cl

MW: 133.62

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.62
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	133.0675651
Monoisotopic Mass	133.0675651
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	55.4
Isotope Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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