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7652-29-1 molecular structure
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6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 41180
Molecular Formular: C8H6ClNO2
Molecular Mass: 183.59174
Monoisotopic Mass: 183.00870612
SMILES and InChIs

SMILES:
N1c2c(OCC1=O)ccc(c2)Cl
Canonical SMILES:
Clc1cc2NC(=O)COc2cc1
InChI:
InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey:
OBPIPKQQNRACHV-UHFFFAOYSA-N

Cite this record

CBID:41180 http://www.chembase.cn/molecule-41180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-chloro-2,4-dihydro-1,4-benzoxazin-3-one
Synonyms
6-Chloro-2H-1,4-benzoxazin-3(4H)-one
6-Chloro-2H-1,4-benzoxazin-3(4H)-one
6-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮
CAS Number
7652-29-1
MDL Number
MFCD00174511
PubChem SID
24884340
162045943
PubChem CID
309259

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.468802  H Acceptors
H Donor LogD (pH = 5.5) 1.3586582 
LogD (pH = 7.4) 1.3586234  Log P 1.3586587 
Molar Refractivity 45.6299 cm3 Polarizability 17.085852 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211 - 213°C expand Show data source
215-219 °C expand Show data source
217 - 219 °C expand Show data source
217-219°C expand Show data source
Hydrophobicity(logP)
1.783 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
C8H6ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658278 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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