CAS 22717-56-2 Methyl 4-bromo-2-hydroxybenzoate (HCID 13983552)

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Basic information

CAS: 22717-56-2
Standard SMILES: COC(=O)c1ccc(Br)cc1O
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
Molecular formula: C8H7BrO3
Average molar mass: 231.04 g/mol
Monoisotopic mass: 229.95786

Names & identifiers

Preferred name: Methyl 4-bromo-2-hydroxybenzoate
IUPAC: methyl 4-bromo-2-hydroxybenzoate
English name: Methyl 4-bromo-2-hydroxybenzoate
Molecular formula: C8H7BrO3
Molecular weight: 231.04

Names & synonyms

methyl 4-bromo-2-hydroxybenzoate22717-56-24-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTERDTXSID80553807RefChem:816248DTXCID20504590607-144-9methyl 4-bromo-2-hydroxybenzenecarboxylatemethyl 4-bromosalicylateMFCD07780736Methyl4-bromo-2-hydroxybenzoateBenzoic acid, 4-bromo-2-hydroxy-, methyl ester

Show more names

SCHEMBL1378325JEMVEVUWSJXZMX-UHFFFAOYSA-Nmethyl 4-bromo-2-hydroxy-benzoateCL8561SBB097689AKOS005072188CS-W004803DA-0608

Database identifiers

CAS: 22717-56-2
PubChem CID: 13983552
DTXSID: DTXSID80553807
EC Number: 607-144-9

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 41 · 41-42°
Boiling point: 284.7 · 284.7±20.0 °C(Predicted)
Density: 1.627 · 1.627±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.79 · 8.79±0.10(Predicted)
form: solid
Appearance: White to yellow Solid
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07,GHS08,GHS09,GHS02
Signal word: Danger
Hazard statements: 332 · H332-H315-H319-H360-H371-H336-H304-H411-H226
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (66.7%)

Safety data

wgk: WGK 3
hs_code: 2916310090
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09,GHS02
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H332-H315-H319-H360-H371-H336-H304-H411-H226