CAS
955369-63-8 Purity
96%
955369-63-8 Purity
96%
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Butanoic acid,4-bromo-3-hydroxy-,ethyl ester,(3S)-
CAS
95537-36-3
Catalog Number
ACM95537363
Category
Other Products
Molecular Weight
211.0537
Molecular Formula
C6H11BrO3
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Specification
Synonyms
479608_ALDRICH, ZINC02567774, CID2733694, Ethyl (S)-(−)-4-bromo-3-hydroxybutyrate, 95537-36-3
IUPAC Name
ethyl (3S)-4-bromo-3-hydroxybutanoate
Canonical SMILES
CCOC(=O)CC(CBr)O
InChI Key
AIZRKZQHJNWBEI-YFKPBYRVSA-N
Boiling Point
94-96ºC2 mm Hg(lit.),285.1ºC at 760 mmHg
Flash Point
>230 °F
Density
1.468 g/mL at 25ºC(lit.)
Appearance
clear yellow liquid
EC Number
619-147-2
Exact Mass
209.98900
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
39-26
WGK Germany
3
What is the molecular formula of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The molecular formula is C6H11BrO3.
What is the molecular weight of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The molecular weight is 211.05 g/mol.
What is the IUPAC name of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name is ethyl (3S)-4-bromo-3-hydroxybutanoate.
What is the InChIKey of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is AIZRKZQHJNWBEI-YFKPBYRVSA-N.
How many hydrogen bond donor counts does ethyl (3S)-4-bromo-3-hydroxybutanoate have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does ethyl (3S)-4-bromo-3-hydroxybutanoate have?
It has 3 hydrogen bond acceptor counts.
What is the exact mass of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The exact mass is 209.98916 g/mol.
How many rotatable bond counts does ethyl (3S)-4-bromo-3-hydroxybutanoate have?
It has 5 rotatable bond counts.
Is ethyl (3S)-4-bromo-3-hydroxybutanoate a canonical compound?
Yes, it is a canonical compound.
What is the topological polar surface area of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The topological polar surface area is 46.5 Ų.
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