2-Bromo-4-methoxyphenylacetic acid
Basic information
- CAS
66916-99-2- Standard SMILES
COc1ccc(CC(=O)O)c(Br)c1- InChIKey
XQELSBAAFMYSMG-UHFFFAOYSA-N- Molecular formula
- C9H9BrO3
- Average molar mass
- 245.07 g/mol
- Monoisotopic mass
- 243.97351
Names & identifiers
- Preferred name
- 2-Bromo-4-methoxyphenylacetic acid
- IUPAC
- 2-(2-bromo-4-methoxyphenyl)acetic acid
- English name
- 2-Bromo-4-methoxyphenylacetic acid
- Molecular formula
- C9H9BrO3
- Molecular weight
- 245.07
Names & synonyms
66916-99-22-Bromo-4-methoxyphenylacetic acidDTXSID70398264RefChem:466582DTXCID00349123627-351-82-(2-bromo-4-methoxyphenyl)acetic acid(2-bromo-4-methoxyphenyl)acetic acidMFCD026647002-BROMO-4-METHOXYPHENYLACETCI ACIDBenzeneacetic acid, 2-bromo-4-methoxy-2-(2-bromo-4-methoxy-phenyl)acetic Acid
Show more names
2-Bromo-4-methoxybenzeneacetic acidBenzeneacetic acid,2-bromo-4-methoxy-2-Bromo-4-methoxyphenylacetic Acid >2-BroMo-4-Methoxyphenylacetic acid 97%2-(2-BroMo-4-Methoxyphenyl)-acetic acid
SCHEMBL9838472-Bromo-4-methoxyphenylacetic acid?CL8755SBB065954STK893604XH1462AKOS0014765472-(2-bromo-4-methoxyphenyl)aceticacid
Database identifiers
- CAS
66916-99-2- PubChem CID
- 3963668
- DTXSID
DTXSID70398264- EC Number
- 627-351-8
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 127 · 127-131 °C (lit.)
- Boiling point
- 353.6 · 353.6±27.0 °C(Predicted)
- Density
- 1.56 · 1.560±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystaline
- pka
- 4.2 · 4.20±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
- InChIKey
- XQELSBAAFMYSMG-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=C(OC)C=C1Br
- CAS DataBase Reference
- 66916 · 66916-99-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
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
H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 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. 3 (87%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29189900
- risk_code
- 22-50
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- Xn,N
- safety_code
- 60-61
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- Ⅲ
- Hazard statements
- H301-H400
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
Related reactions
5 records
Compound notes
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