1-Bromo-4-methoxy-2-methylbenzene

HCID 117915

Notes Reactions

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Basic information

CAS: 27060-75-9
Standard SMILES: COc1ccc(Br)c(C)c1
InChIKey: BLZNSXFQRKVFRP-UHFFFAOYSA-N
Molecular formula: C8H9BrO
Average molar mass: 201.06 g/mol
Monoisotopic mass: 199.98367701

Names & identifiers

Preferred name: 1-Bromo-4-methoxy-2-methylbenzene
IUPAC: 1-bromo-4-methoxy-2-methylbenzene
English name: 2-Bromo-5-methoxytoluene
Molecular formula: C8H9BrO
Molecular weight: 201.06

Names & synonyms

27060-75-94-Bromo-3-methylanisole1-bromo-4-methoxy-2-methylbenzene2-Bromo-5-methoxytolueneBenzene, 1-bromo-4-methoxy-2-methyl-1-BROMO-2-METHYL-4-METHOXYBENZENEDTXSID1029338BLZNSXFQRKVFRP-UHFFFAOYSA-OKR329132JJ32.078ADTXCID609338ANISOLE, 4-BROMO-3-METHYL-

Show more names

2-Bromo-4-methoxy-1-methylbenzene4-Bromo-3-methylanis3-Methyl-4-bromoanisole4-BroMo-3-Met hy1-ani sole4-BROMO-3-METHYLANISOLE 95%2-Bromo-5-methoxytoluene 98%2-Bromo-5-methoxytoluene,97%

RefChem:430657678-025-7InChI=1/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3MFCD000606871-bromo-4-methoxy-2-methyl-benzene2-bromo-5-methoxy tolueneSCHEMBL838442AKOS000185073

Database identifiers

CAS: 27060-75-9
PubChem CID: 117915
DTXSID: DTXSID1029338
ChEMBL: CHEMBL3188545
UNII: OKR329132J
EC Number: 678-025-7
Nikkaji: J32.078A

Properties

Computed structural properties

XLogP: 2.6
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: 16.5 °C · 16.5 °C
Boiling point: 111 · 111-112 °C15 mm Hg(lit.)
Density: 1.424 g/mL · 1.424 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.561(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: water: soluble (Partially miscible)(lit.)
form: Liquid
Specific Gravity: 1.424 · 1.424
color: Clear colorless to slightly yellow
Water Solubility: water: soluble (Partially miscible)(lit.)
FreezingPoint: 12 to · 12.0 to 16.0 ℃
BRN: 1933865 · 1933865
InChI: 1S/C8H9BrO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChIKey: BLZNSXFQRKVFRP-UHFFFAOYSA-N
SMILES: COc1ccc(Br)c(C)c1
CAS DataBase Reference: 27060 · 27060-75-9(CAS DataBase Reference)
FDA UNII: 329132 J · OKR329132J
NIST Chemistry Reference: 2 · 2-Bromo-5-methoxytoluene(27060-75-9)
EPA Substance Registry System: 2 · 2-Bromo-5-methoxytoluene (27060-75-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29093090 · 29093090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Benzene, 1-bromo-4-methoxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29093090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-bromo-4-methoxy-2-methyl-: ACTIVE

Applications · 1 item

Uses2-bromo-5-methoxytoluene could be used to syntheis 4-bromo-3-(bromomethyl)anisole. In specifically, to a CCl4 solution (125 mL) of 2-bromo-5-methoxytoluene (0.050 mol) and NBS (0.055 mol) was added AIBN (0.001 mol), and the mixture was stirred at 80 °C for 18 h. The mixture was diluted with hexane before filtration through a Celite pad. Evaporation of the solvent and washing the residue with ethyl acetate gave 4-bromo-3-(bromomethyl)anisole.

Upstream & downstream products

Upstream raw materials

Downstream products

3-Methylanisole Methoxymethyldiphenylamine 4-Methoxy-2-methylbenzonitrile

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

50 records

New reaction record

HRID 69322As reactantuspto-grants-2014_09

HRID 92095As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 179439As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 213677As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 281834As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 310754As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 322094As reactantuspto-grants-2001_04

HRID 412633As reactantuspto-grants-2003_05

Compound notes

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