CAS 1501-26-4 Methyl 4-chloroformylbutyrate (HCID 73916)

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Basic information

CAS: 1501-26-4
Standard SMILES: COC(=O)CCCC(=O)Cl
InChIKey: JCAZSWWHFJVFPP-UHFFFAOYSA-N
Molecular formula: C6H9ClO3
Average molar mass: 164.59 g/mol
Monoisotopic mass: 164.02402183

Names & identifiers

Preferred name: Methyl 4-chloroformylbutyrate
IUPAC: methyl 5-chloro-5-oxopentanoate
English name: Methyl 4-(chloroformyl)butyrate
Molecular formula: C6H9ClO3
Molecular weight: 164.59

Names & synonyms

1501-26-4Methyl 4-(chloroformyl)butyrateMethyl 4-chloroformylbutyrateMethyl 5-chloro-5-oxovalerateEINECS 216-115-6DTXSID60164470NSC 93892RefChem:816365DTXCID6086961216-115-6methyl 5-chloro-5-oxopentanoatePentanoic acid, 5-chloro-5-oxo-, methyl ester

Show more names

Methyl 5-chloro-5-Methyl 4-(chloroformMETHYL GLUTARYL CHLORIDECARBOMETHOXYL BUTYRYL CHLORIDEMETHYL 5-CHLORO-5-OXOVALERATE,98%Methyl 4-(Chlorocarbonyl)butyrateMethyl 4-(chlorocarbonyl)butanoate

MFCD00000756Glutaric acid monomethyl ester chloride5-Chloro-5-oxopentanoic acid methyl esterNSC-93892SCHEMBL486974-(Chloroformyl)butyric acid, methyl esterUNII-U7H8283W544-(Carbomethoxy)butyryl chloride

Database identifiers

CAS: 1501-26-4
PubChem CID: 73916
DTXSID: DTXSID60164470
UNII: U7H8283W54
EC Number: 216-115-6
Nikkaji: J206.706D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Boiling point: 110 °C/17 · 110 °C/17 mmHg (lit.)
Density: 1.191 g/mL · 1.191 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.445(lit.)
Flash point: 180 °F · 180 °F
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform, Hexane
form: Oil
color: Clear Colourless
Water Solubility: reacts
Sensitive: Moisture Sensitive
BRN: 1762383 · 1762383
InChI: 1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
InChIKey: JCAZSWWHFJVFPP-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 10-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2918300090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-24/25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications