Basic information
- CAS
887408-14-2- Standard SMILES
O=C(O)c1cnoc1-c1ccc(Br)cc1- InChIKey
JACKYDJBTWSWKS-UHFFFAOYSA-N- Molecular formula
- C10H6BrNO3
- Average molar mass
- 268.06 g/mol
- Monoisotopic mass
- 266.95311
Names & identifiers
- Preferred name
- 5-(4-Bromophenyl)-1,2-oxazole-4-carboxylic acid
- IUPAC
- 5-(4-bromophenyl)-1,2-oxazole-4-carboxylic acid
- English name
- 5-(4-BROMO-PHENYL)-ISOXAZOLE-4-CARBOXYLIC ACID
- Molecular formula
- C10H6BrNO3
- Molecular weight
- 268.06
Names & synonyms
887408-14-25-(4-bromophenyl)-1,2-oxazole-4-carboxylic acidDTXSID80628509RefChem:530174DTXCID605792625-(4-bromophenyl)isoxazole-4-carboxylic acidMFCD073574665-(4-BROMO-PHENYL)-ISOXAZOLE-4-CARBOXYLIC ACID4-isoxazolecarboxylic acid, 5-(4-bromophenyl)-SCHEMBL343121JACKYDJBTWSWKS-UHFFFAOYSA-NALBB-029819
Show more names
5-(4-bromophenyl)-4-isoxazolecarboxylic acidJR-14139, 5-(4-Bromophenyl)isoxazole-4-carboxylic acid, 97%
AKOS017560289DA-01507LS-106365-(4-bromophenyl)isoxazole-4-carboxylicacidCS-0288732H44953EN300-1897324
Database identifiers
- CAS
887408-14-2- PubChem CID
- 22831701
- DTXSID
DTXSID80628509- EC Number
- 109-969-5
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- form
- solid
- InChI
- 1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14)
- InChIKey
- JACKYDJBTWSWKS-UHFFFAOYSA-N
- SMILES
- O=C(O)C1=C(C2=CC=C(Br)C=C2)ON=C1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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]
P264, P270, P301+P317, P330, 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
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Suppliers2 total
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
7 records
Compound notes
Loading…