5-Bromo-2-methoxyphenylacetic acid

HCID 555306

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Basic information

CAS: 7017-48-3
Standard SMILES: COc1ccc(Br)cc1CC(=O)O
InChIKey: BBHBUJQFVCMESB-UHFFFAOYSA-N
Molecular formula: C9H9BrO3
Average molar mass: 245.07 g/mol
Monoisotopic mass: 243.97351

Names & identifiers

Preferred name: 5-Bromo-2-methoxyphenylacetic acid
IUPAC: 2-(5-bromo-2-methoxyphenyl)acetic acid
English name: 5-BROMO-2-METHOXYPHENYLACETIC ACID
Molecular formula: C9H9BrO3
Molecular weight: 245.07

Names & synonyms

5-Bromo-2-methoxyphenylacetic acid7017-48-3RefChem:533308675-665-92-(5-bromo-2-methoxyphenyl)acetic acid(5-bromo-2-methoxyphenyl)acetic acidMFCD00016825Benzeneacetic acid, 5-bromo-2-methoxy-2-methoxy-5-bromophenylacetic acid(5-Bromo-2-methoxy-phenyl)-acetic acidCambridge id 6128138Oprea1_572105

Show more names

RARECHEM AL BO 03372-(5-bromo-2-methoxyphenyl)ethanolJR-13632, 2-(5-Bromo-2-methoxyphenyl)acetic acid, 97%

SCHEMBL1543685-Bromo-2-MethoxyphenylaceticAciSTR054105-Bromo-2-methoxyphenyl acetic acidCL8799SBB017828ZH0012AKOS005144419

Database identifiers

CAS: 7017-48-3
PubChem CID: 555306
EC Number: 675-665-9

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 132 · 132-134°C
Boiling point: 353.3 · 353.3±27.0 °C(Predicted)
Density: 1.56 · 1.560±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.97 · 3.97±0.10(Predicted)
form: solid
color: Beige
CAS DataBase Reference: 7017 · 7017-48-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-25
Safety Statements: 26 · 26-36/37/39-45
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 5 items

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)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2918999090
risk_code: 36/37/38-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c