CAS
17715-69-4 Purity
98%+
17715-69-4 Purity
98%+
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3-Bromo-1-adamantaneacetic acid
CAS
17768-34-2
Catalog Number
ACM17768342
Category
Bromine Series
Molecular Weight
273.17
Molecular Formula
C12H17BrO2
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Specification
Synonyms
17768-34-2, ZINC00085548, ZINC12368287, 2-[(5S,7R)-3-bromo-1-adamantyl]acetate, 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate, A812287
IUPAC Name
2-[(5S,7R)-3-bromo-1-adamantyl]acetate
Canonical SMILES
C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O
InChI Key
HFGLWCBEPPFDDJ-LRSDLPTKSA-M
Boiling Point
373.3ºC at 760mmHg
Melting Point
194-200ºC
Flash Point
179.6ºC
Density
1.556g/cm³
Exact Mass
272.04100
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
2
H-Bond Donor
0
Safety Description
26
What is the molecular formula of 3-Bromo-1-adamantaneacetic acid?
The molecular formula of 3-Bromo-1-adamantaneacetic acid is C12H17BrO2.
What is the molecular weight of 3-Bromo-1-adamantaneacetic acid?
The molecular weight of 3-Bromo-1-adamantaneacetic acid is 273.17 g/mol.
What is the IUPAC name of 3-Bromo-1-adamantaneacetic acid?
The IUPAC name of 3-Bromo-1-adamantaneacetic acid is 2-(3-bromo-1-adamantyl)acetic acid.
What is the InChI of 3-Bromo-1-adamantaneacetic acid?
The InChI of 3-Bromo-1-adamantaneacetic acid is InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15).
What is the InChIKey of 3-Bromo-1-adamantaneacetic acid?
The InChIKey of 3-Bromo-1-adamantaneacetic acid is HFGLWCBEPPFDDJ-UHFFFAOYSA-N.
What is the canonical SMILEs of 3-Bromo-1-adamantaneacetic acid?
The canonical SMILEs of 3-Bromo-1-adamantaneacetic acid is C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O.
What is the CAS number of 3-Bromo-1-adamantaneacetic acid?
The CAS number of 3-Bromo-1-adamantaneacetic acid is 17768-34-2.
What is the European Community (EC) number of 3-Bromo-1-adamantaneacetic acid?
The European Community (EC) number of 3-Bromo-1-adamantaneacetic acid is 622-668-8.
What is the XLogP3-AA value of 3-Bromo-1-adamantaneacetic acid?
The XLogP3-AA value of 3-Bromo-1-adamantaneacetic acid is 3.
Is 3-Bromo-1-adamantaneacetic acid a canonicalized compound?
Yes, 3-Bromo-1-adamantaneacetic acid is a canonicalized compound according to PubChem.
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