CAS 35450-36-3 Methyl 2-bromo-5-methoxybenzoate (HCID 2776849)

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Basic information

CAS: 35450-36-3
Standard SMILES: COC(=O)c1cc(OC)ccc1Br
InChIKey: VRTQLDFCPNVQNT-UHFFFAOYSA-N
Molecular formula: C9H9BrO3
Average molar mass: 245.07 g/mol
Monoisotopic mass: 243.97350625

Names & identifiers

Preferred name: Methyl 2-bromo-5-methoxybenzoate
IUPAC: methyl 2-bromo-5-methoxybenzoate
English name: Methyl 2-bromo-5-methoxybenzoate
Molecular formula: C9H9BrO3
Molecular weight: 245.07

Names & synonyms

Methyl 2-bromo-5-methoxybenzoate35450-36-3DTXSID80380271RefChem:157301DTXCID70331297609-129-2VRTQLDFCPNVQNT-UHFFFAOYSA-N2-Bromo-5-methoxybenzoic Acid Methyl EsterMFCD00051594methyl-2-Bromo-5-Methoxybenzoate2-bromo-5-methoxy-benzoic acid methyl esterBenzoic acid, 2-bromo-5-methoxy-, methyl ester

Show more names

RARECHEM AL BF 11112-bromo-5-methoxy methylbenzoate2-bromo-5-methoxy-3-methylbenzoate6-Bromo-m-anisic Acid Methyl EsterMethyl2-Bromo-5-methoxybenzoate>Methyl 2-bromo-5-methoxybenzoate 97%Methyl 2-bromo-5-methoxybenzoate-98%

Methyl 6-Bromo-m-anisateMETHYL2-BROMO-5-METHOXYBENZOATEMethyl 2-bromo-5-methoxybenzoate, 97%SY035501M1934SCHEMBL385581methyl 2-bromo-5-methoxylbenzoatemethyl 2-bromo-5-methoxy-benzoate

Database identifiers

CAS: 35450-36-3
PubChem CID: 2776849
DTXSID: DTXSID80380271
EC Number: 609-129-2
Nikkaji: J340.473K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Boiling point: 271 °C · 271 °C
Density: 1.52 g/mL · 1.520 g/mL at 25 °C
refractive index: 20 · n20/D 1.563
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow to Light orange
Water Solubility: Not miscible in water.
BRN: 2641378 · 2641378
InChI: 1S/C9H9BrO3/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5H,1-2H3
InChIKey: VRTQLDFCPNVQNT-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)ccc1Br
CAS DataBase Reference: 35450 · 35450-36-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (90.9%): 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29189900
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310+P330