5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
Basic information
- CAS
129135-66-6- Standard SMILES
Cc1ccc(-c2cc(CBr)on2)cc1- InChIKey
FPRJQQSZPBCSGO-UHFFFAOYSA-N- Molecular formula
- C11H10BrNO
- Average molar mass
- 252.11 g/mol
- Monoisotopic mass
- 250.99458
Names & identifiers
- Preferred name
- 5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
- IUPAC
- 5-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
- English name
- 5-Bromomethyl-3-p-tolyl-isoxazole
- Molecular formula
- C11H10BrNO
- Molecular weight
- 252.11
Names & synonyms
129135-66-65-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazoleDTXSID30440814RefChem:300279DTXCID90391636967-666-05-(Bromomethyl)-3-(p-tolyl)isoxazoleIsoxazole, 5-(bromomethyl)-3-(4-methylphenyl)-5-(Bromomethyl)-3-p-tolylisoxazole5-(bromomethyl)-3-(4-methylphenyl)isoxazole5-BROMOMETHYL-3-P-TOLYL-ISOXAZOLESCHEMBL8576421
Show more names
MFCD06738485AKOS009292434AB27213EN300-37521G231665-(Bromomethyl)-3-p-tolylisoxazole, AldrichCPRZ381542692
Database identifiers
- CAS
129135-66-6- PubChem CID
- 10490992
- DTXSID
DTXSID30440814- EC Number
- 967-666-0
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 140 · 140-141 °C(Press: 2 Torr)
- Density
- 1.455 g/cm3 · 1.4550 g/cm3
- storage temp.
- 2 · 2-8°C
- pka
- -3.18 · -3.18±0.50(Predicted)
- form
- solid
- InChI
- 1S/C11H10BrNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
- InChIKey
- FPRJQQSZPBCSGO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)-c2cc(CBr)on2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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