4- (Bromomethyl) cyclohexanecarboxylic acid

CAT: 0127-OR77169-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR77169-01Size:100 mg

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CAS Number

1652586-28-1

MDL Number

MFCD35057516

Purity

95%

Smiles

O=C(C1CCC(CBr)CC1)O

Chemical Information

trans-4-(Bromomethyl)cyclohexanecarboxylic acid

CAS Number	1652586-28-1
PubChem CID	145787534
IUPAC Name	4-(bromomethyl)cyclohexane-1-carboxylic acid
Molecular Formula	C8H13BrO2
Molecular Weight	221.09
XLogP	2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	139

SMILES

C1CC(CCC1CBr)C(=O)O

InChI

InChI=1S/C8H13BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5H2,(H,10,11)

InChIKey

UTIWRRUHZROKJN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1652586-28-1

CID: 145787534

Formula: C8H13BrO2

MW: 221.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.09
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	220.00989
Monoisotopic Mass	220.00989
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	139
Isotope Atom Count	0
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
OR1046711-01	4- (Benzyloxy) cyclohexanecarboxylic acid
OR1011157	4- (Aminomethyl) Cyclohexanecarboxylic Acid
OR1043220-01	4-Phenyl-Cyclohexanecarboxylic Acid
OR936587-01	4- (Hydroxymethyl) cyclohexanecarboxylic acid
OR1011156	4- (Aminomethyl) Cyclohexanecarboxylic Acid
OR75631-01	4- (4-Chlorophenyl) cyclohexanecarboxylic acid
BUP18049	Cyclohexanecarboxylic Acid
OR40331-01	Cyclohexanecarboxylic acid
OR1002937-01	1- (4-Methoxyphenyl) cyclohexanecarboxylic acid
OR97605-01	4-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid

Catalog	Name
379994	Cyclohexanecarboxylic acid
269262-01	Cyclohexanecarboxylic acid anhydride
C30200-01	Cyclohexanecarboxylic acid 95%
HY-Y1373R-01	Cyclohexanecarboxylic acid (Standard)