CAS
92999-93-4 Purity
98%
92999-93-4 Purity
98%
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6-(3-Bromophenyl)-6-oxohexanoic acid
CAS
93002-99-4
Catalog Number
ACM93002994
Category
Other Products
Molecular Weight
285.13961
Molecular Formula
C12H13BrO3
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Specification
Synonyms
6-(3-BROMOPHENYL)-6-OXOHEXANOIC ACID, 93002-99-4, CTK5H1990, AKOS016022436, AG-H-80529, KB-198784
IUPAC Name
6-(3-bromophenyl)-6-oxohexanoic acid
Canonical SMILES
C1=CC(=CC(=C1)Br)C(=O)CCCCC(=O)O
InChI Key
ARUHXYKFBZAYBS-UHFFFAOYSA-N
Boiling Point
443.4ºC at 760 mmHg
Flash Point
222ºC
Density
1.441g/cm³
Exact Mass
284.00500
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C12H13BrO3.
What is the molecular weight of the compound?
The molecular weight of the compound is 285.13 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 6-(3-bromophenyl)-6-oxohexanoic acid.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C1=CC(=CC(=C1)Br)C(=O)CCCCC(=O)O.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 2.4.
How many hydrogen bond donor counts does the compound have?
The compound has a hydrogen bond donor count of 1.
How many hydrogen bond acceptor counts does the compound have?
The compound has a hydrogen bond acceptor count of 3.
How many rotatable bond counts does the compound have?
The compound has a rotatable bond count of 6.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 54.4 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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CAS
93008-02-7 Purity
96%
93008-02-7 Purity
96%
