Methyl 6-chloro-6-oxohexanoate

HCID 520737
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Substructure searchFind similar structures

Basic information

CAS
35444-44-1
Standard SMILES
COC(=O)CCCCC(=O)Cl
InChIKey
HDLGIEZOMYJKAK-UHFFFAOYSA-N
Molecular formula
C7H11ClO3
Average molar mass
178.61 g/mol
Monoisotopic mass
178.03967189

Names & identifiers

Preferred name
Methyl 6-chloro-6-oxohexanoate
IUPAC
methyl 6-chloro-6-oxohexanoate
English name
Methyl adipoyl chloride
Molecular formula
C7H11ClO3
Molecular weight
178.61

Names & synonyms

35444-44-1Methyl 6-chloro-6-oxohexanoateHexanoic acid, 6-chloro-6-oxo-, methyl esterHDLGIEZOMYJKAK-UHFFFAOYSA-DTXSID40956850EINECS 252-569-1RefChem:817371DTXCID201384805252-569-1InChI=1/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3Methyl adipoyl chlorideMethyl adipyl chloride
Show more names
SKL1219Methyl 6-chloro-6Methyladipoylchloride,96%Methyl adipoyl chloride 96%mono-Methyl adipoyl chlorideMETHYL 5-(CHLOROFORMYL)VALERATE
MFCD000136616-Methoxy-6-oxohexanoyl chlorideHexanedioic acid monochloride monomethyl esterMethyl 5-(chloroformyl)pentanoateAdipic acid monomethyl ester chloride5-Chlorocarbonyl-pentanoic acid methyl esterMethyl 5-[chloroformyl]pentanoateMethyl 6-chloro-6-oxocaproate

Database identifiers

CAS
35444-44-1
PubChem CID
520737
DTXSID
DTXSID40956850
EC Number
252-569-1
Nikkaji
J24.720K

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
11

Physicochemical properties

Boiling point
76 °C0.8 · 76 °C0.8 mm Hg(lit.)
Density
1.149 g/mL · 1.149 g/mL at 20 °C(lit.)
refractive index
20 · n20/D 1.4470(lit.)
Flash point
230 °F · >230 °F
storage temp.
Inert atmosphere,Room Temperature
solubility
soluble in Chloroform, Ethyl Acetate

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 46 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationMethyl 6-chloro-6-oxohexanoate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 3265 8/PG 3
hs_code
2917198090
risk_code
34
Signal word
Danger

Chemistry & industry

Applications

UsesMethyl adipoyl chloride is a reagent that is used for improved heme-mimetics based on BAY 58-2667 (cinaciguat) and their effects on soluble guanylyl cyclase (sGC) activity.

Upstream & downstream products

Suppliers57 total

上海康恩博医药科技有限公司17510465506 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

28 records
New reaction record

Compound notes

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