6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

HCID 2764458

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 26518-76-3
Standard SMILES: O=C1COc2ccc(C(=O)CCl)cc2N1
InChIKey: MIAHXWVABDHISZ-UHFFFAOYSA-N
Molecular formula: C10H8ClNO3
Average molar mass: 225.63 g/mol
Monoisotopic mass: 225.0192708

Names & identifiers

Preferred name: 6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC: 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
English name: 6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one
Molecular formula: C10H8ClNO3
Molecular weight: 225.63

Names & synonyms

6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-oneRefChem:539189627-882-526518-76-36-(2-chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one6-(2-chloroacetyl)-2H-benzo[b][1,4]oxazin-3(4H)-oneMFCD013213126-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one2H-1,4-Benzoxazin-3(4H)-one, 6-(2-chloroacetyl)-SCHEMBL532500STK660179

Show more names

TIMTEC-BB SBB0033216-(2-Chloroacetyl)-2h-benzo[1,4]oxazin-3-one2H-1,4-Benzoxazin-3(4H)-one,6-(2-chloroacetyl)-6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one >6-(2-CHLOROACETYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONEJR-8121, 6-(2-Chloroacetyl)-2H-benzo[b][1,4]oxazin-3(4H)-one, 97%

SMR000420294C3097CS-02044058Y-0030SR-010000599046-(2-Chloro-acetyl)-4H-benzo[1,4]oxazin-3-one6-(2-chloroethanoyl)-2H-benz[1,4]oxazin-3-oneSR-01000059904-1

Database identifiers

CAS: 26518-76-3
PubChem CID: 2764458
DTXSID: DTXSID90377455
ChEMBL: CHEMBL1399683
EC Number: 627-882-5

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 282

Experimental & physicochemical properties

Solubility>33.8 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 228 · 228-230 °C(lit.)
Boiling point: 472.9 · 472.9±45.0 °C(Predicted)
Density: 1.386 · 1.386
pka: 11.93 · 11.93±0.20(Predicted)
form: powder to crystal
color: White to Light yellow
InChI: 1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKey: MIAHXWVABDHISZ-UHFFFAOYSA-N
SMILES: ClCC(=O)c1ccc2OCC(=O)Nc2c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one may be used in the preparation of [2-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-carbonyl)-1H-indol-3-yl]acetic acids and N-alkyl 6-[2-(4,6-diphenylpyridyl)]-2H-[1,4]benzoxazin-3-one.

General Description6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one is a heterocyclic building block.

Suppliers35 total

南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]

重庆欣博曜生物科技有限公司19122915778 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

上海仲因实业有限公司2537653158 16621191650 · [email protected]

Aladdin Scientific[email protected]

Related reactions

9 records

New reaction record

HRID 164858As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 321357As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 885693As reactantuspto-grants-2012_08

HRID 1012943As reactantuspto-grants-2011_07

HRID 1176705As reactantuspto-grants-2010_11

HRID 1184435As reactantuspto-grants-2014_03

HRID 1435865As reactantuspto-grants-2009_11

HRID 1518035As reactantuspto-grants-2012_07

Compound notes

Loading…