Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate - CAS 90866-33-4

Catalog:	BB050217
Product Name:	Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate
CAS:	90866-33-4
Synonyms:	(R)-Ethyl 4-chloro-3-hydroxybutanoate; Ethyl (R)-(+)-4-chloro-3-hydroxybutanoate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	ethyl (3R)-4-chloro-3-hydroxybutanoate
Description:	Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate (CAS# 90866-33-4 ) is a useful research chemical.
Molecular Weight:	166.60
Molecular Formula:	C6H11ClO3
Canonical SMILES:	CCOC(=O)CC(CCl)O
InChI:	InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
InChI Key:	ZAJNMXDBJKCCAT-RXMQYKEDSA-N
Boiling Point:	93-95 °C at 5 mmHg
Density:	1.19 g/mL at 25 °C
Appearance:	Colorless to light yellow liquid

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Related Functional Groups

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Halides

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GHS Hazard Statement:	H302 (11.36%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (11.36%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (11.36%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (97.73%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H332 (11.36%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501
Signal Word:	Danger

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	166.0396719
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.0396719
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4