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

MSDS COA Spec Sheet

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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

H-Bond Donor

Safety Description

39-26

WGK Germany

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 Å².

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