6-Chloro-2H-1,4-benzoxazin-3(4H)-one
Basic information
- CAS
7652-29-1- Standard SMILES
O=C1COc2ccc(Cl)cc2N1- InChIKey
OBPIPKQQNRACHV-UHFFFAOYSA-N- Molecular formula
- C8H6ClNO2
- Average molar mass
- 183.59 g/mol
- Monoisotopic mass
- 183.0087061
Names & identifiers
- Preferred name
- 6-Chloro-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 6-chloro-4H-1,4-benzoxazin-3-one
- English name
- 6-Chloro-2H-1,4-benzoxazin-3(4H)-one
- Molecular formula
- C8H6ClNO2
- Molecular weight
- 183.59
Names & synonyms
6-Chloro-2H-1,4-benzoxazin-3(4H)-oneDTXSID00309247RefChem:104389DTXCID90260373626-157-07652-29-16-chloro-2h-benzo[b][1,4]oxazin-3(4h)-one6-chloro-4H-1,4-benzoxazin-3-oneMFCD001745116-chloro-2,4-dihydro-1,4-benzoxazin-3-one6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-
Show more names
NSC 211462TOSLAB 154300BUTTPARK 35\07-21TIMTEC-BB SBB003725OTAVA-BB BB01287607406-CHLORO 2H[1,4]BENZOXAZINE-3-(4H)-ONE
F0486-23476-Chloro-(2H)-1,4-benzoxazin-3(4H)-one6-Chloro-4H-benzo[1,4]oxazin-3-one2H-1,4-Benzoxazin-3(4H)-one,6-chloro-6-chloro-(2h)-1,4-benzoxazine-3(4h)-oneNSC2114626-chloro-2H,4H-benzo[e]1,4-oxazin-3-oneSCHEMBL302933
Database identifiers
- CAS
7652-29-1- PubChem CID
- 309259
- DTXSID
DTXSID00309247- EC Number
- 626-157-0
- Nikkaji
- J1.025.834K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 215 · 215-219 °C
- Boiling point
- 363 · 363.0±42.0 °C(Predicted)
- Density
- 1.393 · 1.393±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 11.89 · 11.89±0.20(Predicted)
- 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
- SMILES
- Clc1ccc2OCC(=O)Nc2c1
- CAS DataBase Reference
- 7652 · 7652-29-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 2 · 2
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye 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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- hs_code
- 2934999090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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