Basic information
- Standard SMILES
Clc1nc2ccccc2o1- InChIKey
BBVQDWDBTWSGHQ-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO
- Average molar mass
- 153.56 g/mol
- Monoisotopic mass
- 152.99814143
Names & identifiers
- Preferred name
- 2-Chlorobenzoxazole
- IUPAC
- 2-chloro-1,3-benzoxazole
- English name
- 2-Chlorobenzoxazole
- Molecular formula
- C7H4ClNO
- Molecular weight
- 153.57
Names & synonyms
2-Chlorobenzoxazole615-18-92-Chloro-1,3-benzoxazoleBENZOXAZOLE, 2-CHLORO-2-chlorobenzo[d]oxazoleBRN 0115982OFH5RW45PANSC 8439EINECS 210-414-52-chlorobenzo(d)oxazoleNSC-8439UNII-OFH5RW45PA
Show more names
orobenzoxazoL2-chloro-benzoxazolOTAVA-BB BB7020204750Pemafibrate Impurity 3Roxatidine Impurity 572-Chlorobenzoxazole >
DTXSID50606432-27-00-00017 (Beilstein Handbook Reference)RefChem:86456DTXCID0043052210-414-5BBVQDWDBTWSGHQ-UHFFFAOYSA-NInChI=1/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4MFCD00005766
Database identifiers
- CAS
615-18-9- PubChem CID
- 11986
- DTXSID
DTXSID5060643- ChEMBL
CHEMBL4575218- UNII
- OFH5RW45PA
- EC Number
- 210-414-5
- Nikkaji
- J41.892G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 7 °C · 7 °C(lit.)
- Boiling point
- 201 · 201-202 °C(lit.)
- Density
- 1.345 g/mL · 1.345 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.566(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Powder
- pka
- 0.62 · 0.62±0.10(Predicted)
- color
- White
- Water Solubility
- Not miscible in water.
- BRN
- 115982 · 115982
- InChI
- InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
- InChIKey
- BBVQDWDBTWSGHQ-UHFFFAOYSA-N
- SMILES
- O1C2=CC=CC=C2N=C1Cl
- CAS DataBase Reference
- 615 · 615-18-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 RW45PA · OFH5RW45PA
- NIST Chemistry Reference
- 2 · Benzoxazole, 2-chloro-(615-18-9)
- EPA Substance Registry System
- 2 · Benzoxazole, 2-chloro- (615-18-9)
- 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
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36/37/39-37/39-36
- WGK Germany
- 3 · 3
- RTECS
- 4680000 · DM4680000
- F
- 10 · 10
- TSCA
- TSCA listed
- HS Code
- 29349990 · 29349990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 50 reports by companies from 9 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
- F
- 10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM4680000
- hs_code
- 29349990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39-37/39-36
- Storage Class
- 10 - Combustible liquids
- 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
Uses & manufacturing
General Manufacturing InformationBenzoxazole, 2-chloro-: ACTIVE
Applications
Uses2-Chlorobenzoxazole was used in the synthesis of 2-(2-naphthylamino)benzoxazole via reaction with 2-amino-1-naphthalenesulfonic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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