1-Bromo-3-methoxy-5-methylbenzene

HCID 10679554CAS 29578-83-4

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(C)cc(Br)c1
InChIKey: AOEVRCZZWJWKPG-UHFFFAOYSA-N
Molecular formula: C8H9BrO
Average molar mass: 201.06 g/mol
Monoisotopic mass: 199.98367701

Names & identifiers

Preferred name: 1-Bromo-3-methoxy-5-methylbenzene
IUPAC: 1-bromo-3-methoxy-5-methylbenzene
English name: 1-Bromo-3-methoxy-5-methylbenzene
Molecular formula: C8H9BrO
Molecular weight: 201.06

Names & synonyms

1-BROMO-3-METHOXY-5-METHYLBENZENE29578-83-4DTXSID40443391RefChem:228512DTXCID80394212676-359-83-Bromo-5-methylanisole3-Bromo-5-methoxytolueneBenzene, 1-bromo-3-methoxy-5-methyl-MFCD080619165-BROMO-3-METHOXYTOLUENE1-bromo-3-methoxy-5-methyl-benzene

Show more names

3-Bromo-5-methoxytoluene >3-Methyl-5-methoxyphenyl bromide1-Bromo-5-methoxy-3-methylbenzene1-BROMO-3-METHOXY-5-METHYLBENZENE ISO 9001：2015 REACH1-Bromo-3-methoxy-5-methylbenzene 3-bromo-5-methoxytoluene

3-methoxy-5-bromotolueneSCHEMBL3880603-Methoxy-5-methylbromobenzeneSCHEMBL1636132SCHEMBL3397500SCHEMBL29427076AOEVRCZZWJWKPG-UHFFFAOYSA-NCL8953

Database identifiers

CAS: 29578-83-4
PubChem CID: 10679554
DTXSID: DTXSID40443391
EC Number: 676-359-8

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 52 ℃ · 52℃
Boiling point: 228 ℃ · 228℃
Density: 1.378 · 1.378
refractive index: 1.556 · 1.5560-1.5600
Flash point: 103 ℃ · 103℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform
form: clear liquid
color: Colorless to Light yellow to Red
InChI: InChI=1S/C8H9BrO/c1-6-3-7(9)5-8(4-6)10-2/h3-5H,1-2H3
InChIKey: AOEVRCZZWJWKPG-UHFFFAOYSA-N
SMILES: C1(Br)=CC(C)=CC(OC)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2909309090 · 2909309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2909309090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313