5-Bromo-2-methoxybenzaldehyde

HCID 90684CAS 25016-01-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(Br)cc1C=O
InChIKey: IJIBRSFAXRFPPN-UHFFFAOYSA-N
Molecular formula: C8H7BrO2
Average molar mass: 215.04 g/mol
Monoisotopic mass: 213.96294156

Names & identifiers

Preferred name: 5-Bromo-2-methoxybenzaldehyde
IUPAC: 5-bromo-2-methoxybenzaldehyde
English name: 5-Bromo-2-anisaldehyde
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

5-Bromo-2-methoxybenzaldehyde25016-01-75-Bromo-2-anisaldehyde5-Bromo-o-anisaldehydeBenzaldehyde, 5-bromo-2-methoxy-2-Methoxy-5-bromobenzaldehydeEINECS 246-564-3o-Anisaldehyde, 5-bromo-IJIBRSFAXRFPPN-UHFFFAOYSA-DTXSID10179716NSC 41186RefChem:102137

Show more names

5-Bromo-2-(methoxy-d3)benzaldehydeAKOS B005855AURORA KA-5723ASISCHEM R38855AKOS BBS-000031575-bromo-ortho-anisaldehyde5-Bromo-2-anisaldehyde,99%

DTXCID70102207246-564-3IJIBRSFAXRFPPN-UHFFFAOYSA-NInChI=1/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3MFCD000033475-bromo-2-methoxy-benzaldehydeNSC411865-bromo-2 methoxybenzaldehyde

Database identifiers

CAS: 25016-01-7
PubChem CID: 90684
DTXSID: DTXSID10179716
EC Number: 246-564-3
Nikkaji: J149.811H

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 116 · 116-119 °C (lit.)
Boiling point: 252.95 °C · 252.95°C (rough estimate)
Density: 1.5313 · 1.5313 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
color: Light yellow
Sensitive: Air Sensitive
BRN: 508840 · 508840
InChI: InChI=1S/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3
InChIKey: IJIBRSFAXRFPPN-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(Br)=CC=C1OC
CAS DataBase Reference: 25016 · 25016-01-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Air-Sensitive
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.