p-Bromophenoxyacetic acid
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Basic information
- CAS
1878-91-7- Standard SMILES
O=C(O)COc1ccc(Br)cc1- InChIKey
SZEBGAQWWSUOHT-UHFFFAOYSA-N- Molecular formula
- C8H7BrO3
- Average molar mass
- 231.04 g/mol
- Monoisotopic mass
- 229.95786
Names & identifiers
- Preferred name
- p-Bromophenoxyacetic acid
- IUPAC
- 2-(4-bromophenoxy)acetic acid
- English name
- p-Bromophenoxyacetic acid
- Molecular formula
- C8H7BrO3
- Molecular weight
- 231.04
Names & synonyms
p-Bromophenoxyacetic acidbromophenoxyacetic acidRefChem:5521061878-91-74-Bromophenoxyacetic acid2-(4-bromophenoxy)acetic acid(4-Bromophenoxy)acetic acidAcetic acid, (4-bromophenoxy)-Acetic acid, 2-(4-bromophenoxy)-p-Bromophenoxyacetatep-Bromophenoxyacetic acvidAcetic acid, (p-bromophenoxy)-
Show more names
AKOS BBB/216AKOS BBS-00001063IFLAB-BB F1924-0026p-BroMophenoxyaceticLABOTEST-BB LT000003284-BroMophenoxacetic acid2-(4-bromophenoxy)acetate
MFCD00093070QM8SNH9TP7NSC-650854-BromophenoxyaceticAcidEINECS 217-530-5NSC 65085p-BromophenoxyaceticacidEnamine_001972
Database identifiers
- CAS
1878-91-7- PubChem CID
- 74657
- DTXSID
DTXSID2062034- ChEMBL
CHEMBL173307- UNII
- QM8SNH9TP7
- EC Number
- 217-530-5
- Nikkaji
- J137.006E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 149 · 149-153 °C(lit.)
- Boiling point
- 337.9 · 337.9±17.0 °C(Predicted)
- Density
- 1.6494 · 1.6494 (rough estimate)
- refractive index
- 1.473 · 1.4730 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.09 · 3.09±0.10(Predicted)
- color
- White to Almost white
- InChI
- 1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
- InChIKey
- SZEBGAQWWSUOHT-UHFFFAOYSA-N
- SMILES
- OC(=O)COc1ccc(Br)cc1
- CAS DataBase Reference
- 1878 · 1878-91-7(CAS DataBase Reference)
- FDA UNII
- 8 SNH9TP7 · QM8SNH9TP7
- EPA Substance Registry System
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2918990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-(4-bromophenoxy)-: INACTIVE
Applications
Uses4-Bromophenoxyacetic acid may be used as a starting material in the preparation of radioiodinated phenoxyacetic acid derivatives with potential application as radiopharmaceuticals.
General Description4-Bromophenoxyacetic acid, also known as p-bromophenoxyacetate, is a phenoxyalkanoic acid derivative. It is a chemical elicitor that can induce β-glucuronidase (GUS) activity in rice.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
25 records
Compound notes
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