CAS
899806-45-2 Purity
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899806-45-2 Purity
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4-(5-Bromothien-2-yl)butanoic acid
CAS
89980-93-8
Catalog Number
ACM89980938
Category
Other Products
Molecular Weight
248.116920 [g/mol]
Molecular Formula
C8H9BrO2S
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Specification
Synonyms
ZINC04219066, CID7131745, 89980-93-8
IUPAC Name
4-(5-bromothiophen-2-yl)butanoate
SMILES
C1=C(SC(=C1)Br)CCCC(=O)O
InChI Key
FOXOELMEGCQMNO-UHFFFAOYSA-M
Boiling Point
349.7ºC at 760 mmHg
Flash Point
165.3ºC
Exact Mass
247.95100
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of 4-(5-Bromothien-2-yl)butanoic acid?
The molecular formula of 4-(5-Bromothien-2-yl)butanoic acid is C8H9BrO2S.
What is the molecular weight of 4-(5-Bromothien-2-yl)butanoic acid?
The molecular weight of 4-(5-Bromothien-2-yl)butanoic acid is 249.13 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-(5-bromothiophen-2-yl)butanoic acid.
What is the InChI of 4-(5-Bromothien-2-yl)butanoic acid?
The InChI of 4-(5-Bromothien-2-yl)butanoic acid is InChI=1S/C8H9BrO2S/c9-7-5-4-6(12-7)2-1-3-8(10)11/h4-5H,1-3H2,(H,10,11).
What is the InChIKey of the compound?
The InChIKey of the compound is FOXOELMEGCQMNO-UHFFFAOYSA-N.
What is the canonical SMILES of 4-(5-Bromothien-2-yl)butanoic acid?
The canonical SMILES of 4-(5-Bromothien-2-yl)butanoic acid is C1=C(SC(=C1)Br)CCCC(=O)O.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 2.8.
How many hydrogen bond donor counts does the compound have?
The compound has one hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has three hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has four rotatable bond counts.
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