CAS 3153-37-5 Butanoic acid, 4-chloro-, methyl ester (HCID 76612)

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Basic information

CAS: 3153-37-5
Standard SMILES: COC(=O)CCCCl
InChIKey: ZZUYIRISBMWFMV-UHFFFAOYSA-N
Molecular formula: C5H9ClO2
Average molar mass: 136.58 g/mol
Monoisotopic mass: 136.02910721

Names & identifiers

Preferred name: Butanoic acid, 4-chloro-, methyl ester
IUPAC: methyl 4-chlorobutanoate
English name: Methyl 4-chlorobutyrate
Molecular formula: C5H9ClO2
Molecular weight: 136.58

Names & synonyms

Methyl 4-chlorobutyrateMethyl 4-chlorobutanoate3153-37-5Butanoic acid, 4-chloro-, methyl estergamma-Chlorobutyric acid methyl esterButyric acid, 4-chloro-, methyl esterMethyl omega-chlorobutyrateEINECS 221-592-9NSC 66271DTXSID7062873Methyl 4chlorobutanoateMethyl omegachlorobutyrate

Show more names

JACS-3153-37-5ClCH2(CH2)2C(O)OCH3Methyl 4-chlorobutyrMethyl4-Chlorobutyramethyl4-chlorobutanoateMethyl gamma-chlorobutyrate4-Chlorobutyric acid methyl

RefChem:571552DTXCID5038381gammaChlorobutyric acid methyl esterButyric acid, 4chloro, methyl esterButanoic acid, 4chloro, methyl esterButyric acid, 4chloro, methyl ester (8CI)Butyric acid, 4-chloro-, methyl ester (8CI)221-592-9

Database identifiers

CAS: 3153-37-5
PubChem CID: 76612
DTXSID: DTXSID7062873
UNII: RKL29JT5L9
EC Number: 221-592-9
Nikkaji: J26.255B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 72.8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesDielectric constant

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point: 175 · 175-176 °C (lit.)
Density: 1.12 g/mL · 1.12 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.433(lit.)
Flash point: 139 °F · 139 °F
storage temp.: 2 · 2-8°C
form: Liquid
Specific Gravity: 1.12 · 1.120
color: Clear colorless
Water Solubility: Slightly soluble in water.
BRN: 1745117 · 1745117

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.