5-Bromo-2-methoxybenzoic acid

HCID 881739CAS 2476-35-9

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Basic information

Standard SMILES: COc1ccc(Br)cc1C(=O)O
InChIKey: JFDUXZIRWBYBAQ-UHFFFAOYSA-N
Molecular formula: C8H7BrO3
Average molar mass: 231.04 g/mol
Monoisotopic mass: 229.95785618

Names & identifiers

Preferred name: 5-Bromo-2-methoxybenzoic acid
IUPAC: 5-bromo-2-methoxybenzoic acid
English name: 5-Bromo-2-methoxybenzoic acid
Molecular formula: C8H7BrO3
Molecular weight: 231.04

Names & synonyms

5-bromo-2-methoxybenzoic acid2476-35-9DTXSID40358219RefChem:102138DTXCID30309275626-883-8BENZOIC ACID, 5-BROMO-2-METHOXY-5-bromo-2-methoxy-benzoic acidMFCD000937135-Bromo-o-anisic acid2-Methoxy-5-bromobenzoic acid5-Bromo-2-methoxybenzoicacid

Show more names

AKOS B025214AKOS BB-8176AKOS BBB/391AURORA KA-1893ASISCHEM Y08619ART-CHEM-BB B025214RARECHEM AL BE 0053

3-bromo-6-methoxybenzoic acidHMS2331G11TD1165CS-W008181FS-3546AC-23735EN300-81876SR-01000233921

Database identifiers

CAS: 2476-35-9
PubChem CID: 881739
DTXSID: DTXSID40358219
ChEMBL: CHEMBL2134682
EC Number: 626-883-8
Nikkaji: J2.176.052H

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: 118 · 118-122 °C
Boiling point: 334.7 · 334.7±27.0 °C(Predicted)
Density: 1.625 · 1.625±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 3.7 · 3.70±0.10(Predicted)
color: White to Almost white
λmax: 289 nm · 289nm(H2O (pH 11))(lit.)
InChI: 1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: JFDUXZIRWBYBAQ-UHFFFAOYSA-N
SMILES: COc1ccc(Br)cc1C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 2916399090 · 2916399090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2916399090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310