3-Bromoanisole

HCID 16971CAS 2398-37-0
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cccc(Br)c1
InChIKey
PLDWAJLZAAHOGG-UHFFFAOYSA-N
Molecular formula
C7H7BrO
Average molar mass
187.03 g/mol
Monoisotopic mass
185.96803

Names & identifiers

Preferred name
3-Bromoanisole
IUPAC
1-bromo-3-methoxybenzene
English name
3-Bromoanisole
Molecular formula
C7H7BrO
Molecular weight
187.03

Names & synonyms

3-Bromoanisole2398-37-01-BROMO-3-METHOXYBENZENEm-Bromoanisole3-MethoxybromobenzeneBenzene, 1-bromo-3-methoxy-m-BromomethoxybenzeneAnisole, m-bromo-m-Methoxybromobenzene3-Methoxy-1-bromobenzenem-Bromophenyl methyl etherDTXSID4044618
Show more names
META BROMO ANISOLE3-Methoxyphenyl bromideM-Bro3-BROMO ANISOL5-bromoanisole
NSC 822937ZO6TY38WYNSC-82293EINECS 219-264-5DTXCID2024618mBromoanisoleAnisole, mbromomBromomethoxybenzene

Database identifiers

CAS
2398-37-0
PubChem CID
16971
DTXSID
DTXSID4044618
ChEMBL
CHEMBL3182998
UNII
7ZO6TY38WY
EC Number
219-264-5
Nikkaji
J12.874K

Properties

Computed structural properties

XLogP
3
Topological polar surface area
9.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

Density1.49 @25 °C
Boiling Point211 °C @760 [mm Hg]
Vapor Pressure0.28 [mmHg]
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index1100；1149

Physicochemical properties

Melting point
2 °C · 2 °C
Boiling point
210 · 210-211 °C(lit.)
Density
1.49 g/mL · 1.490 g/mL at 20 °C
vapor pressure
38.39 Pa · 38.39Pa at 25℃
refractive index
20 · n20/D 1.563(lit.)
Flash point
200 °F · 200 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 9.4% (5 of 53) of reports.

Warning

H315 (26.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (26.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (83%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, 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 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 5 of 53 reports by companies.；There are 8 notifications provided by 48 of 53 reports by companies with hazard statement code(s).；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

Regulatory Information · 2 items

Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19332；Status: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23148

3-Bromoanisole: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Anisole. See 4-Bromoanisole.
Hazard Classes and CategoriesSkin Irrit. 2 (26.4%)；Eye Irrit. 2A (26.4%)；STOT SE 3 (11.3%)；Aquatic Chronic 3 (83%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Regulatory information

Regulatory Information · 2 items

Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19332；Status: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23148

3-Bromoanisole: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F
8
PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
3
tsca
TSCA listed
hs_code
29093038
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-bromo-3-methoxy-: ACTIVE

Applications

Uses3-Bromoanisole used in chemical reaction as intermediates to obtain target materials such as dyes, pharmaceuticals, perfumes, photoinitiators and agrochemicals.

Preparation methods · 1 item

Preparation3-Bromoanisole is synthesized through a reaction between m-bromophenol and dimethyl sulfate. The synthesis method involves the following steps:Dissolve m-bromophenol in a sodium hydroxide solution.Slowly add dimethyl sulfate dropwise to the solution while stirring.Heat the mixture and allow it to react for 1 hour.Cool the reaction mixture to separate the colorless oil formed.Extract the water layer with ether.Dry the ether extract and then distill it to recover the ether.Distill the residue obtained after recovering the ether, along with the colorless oil, under reduced pressure.This distillation process results in the production of m-bromoanisole as the final product.The overall yield of m-bromoanisole achieved through this process is 90%.

Upstream & downstream products

Suppliers50 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]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Related reactions

257 records
New reaction record

Linked notes

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