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Methyl-DL-3-chlorobutyrate

CAT: 0286-M14225-01Size: 5 gDry Ice: NoHazardous: Yes
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CAT#:0286-M14225-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
817-76-5
UN Code
UN1993
Pictogram
02 - Flammable; 07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00018873
Hazard Statement
H225 Highly flammable liquid and vapor; H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Flammable Liquids, N.O.S.
DOT Classification
Class 3
Packaging Group
PGII
Precautions
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; P240 Ground/bond container and receiving equipment; P241 Use explosion-proof electrical/ventilating/lighting/[ ]/equipment; P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention; P403+P235 Store in a well-ventilated place. Keep cool.

Chemical Information

Butanoic acid, 3-chloro-, methyl ester
CAS Number817-76-5
PubChem CID79111
IUPAC Namemethyl 3-chlorobutanoate
Molecular FormulaC5H9ClO2
Molecular Weight136.58
XLogP1.1
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity82
SMILES
CC(CC(=O)OC)Cl
InChI
InChI=1S/C5H9ClO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
InChIKey
HDQHWBXUKZBPDN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butanoic acid, 3-chloro-, methyl ester
CAS: 817-76-5
CID: 79111
Formula: C5H9ClO2
MW: 136.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.58
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass136.0291072
Monoisotopic Mass136.0291072
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity82.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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