Basic information
- Standard SMILES
COC(=O)c1cc(Br)ccc1I- InChIKey
CJRHLSZJEFJDLA-UHFFFAOYSA-N- Molecular formula
- C8H6BrIO2
- Average molar mass
- 340.94 g/mol
- Monoisotopic mass
- 339.85958953
Names & identifiers
- Preferred name
- Methyl 5-bromo-2-iodobenzoate
- IUPAC
- methyl 5-bromo-2-iodobenzoate
- English name
- METHYL 5-BROMO-2-IODOBENZOATE
- Molecular formula
- C8H6BrIO2
- Molecular weight
- 340.94
Names & synonyms
Methyl 5-bromo-2-iodobenzoate181765-86-6DTXSID50454453RefChem:356011DTXCID40405272628-563-3Benzoic acid, 5-bromo-2-iodo-, methyl esterMFCD00144771Methyl5-bromo-2-iodobenzoate5-BROMO-2-IODOBENZOIC ACID METHYL ESTERSCHEMBL154632AKOS015834747
Show more names
5-Bromo-2-iodobenzoate5-Bromo-2-iodo-benzoic acid methyl esterQCF4Methyl 2-Iodo-5-Bromobenzoate5-bromo-2-iodobenzoate methylBenzoic acid,5-broMo-2-iodo-, Methyl esterMETHYL 5-BROMMETHYL 5-BROMO-2-IODOBENZOATEO-2-IODOBENZOATE
CS-W018330PS-7010SY015039M3084FT-0699824Methyl 5-bromo-2-iodobenzoate, 97%FM137802F066759
Database identifiers
- CAS
181765-86-6- PubChem CID
- 11078356
- DTXSID
DTXSID50454453- EC Number
- 628-563-3
- Nikkaji
- J2.651.828H
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 45 · 45-49 °C (lit.)
- Boiling point
- 134 °C/1mmHg · 134°C/1mmHg(lit.)
- Density
- 2.059 · 2.059±0.06 g/cm3(Predicted)
- Flash point
- 113 ℃ · 113℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Orange to Green
- InChIKey
- CJRHLSZJEFJDLA-UHFFFAOYSA-N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- HS Code
- 2916399090 · 2916399090
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4.7% (2 of 43) of reports.
Danger
H301 (93%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 25-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33132
Hazard Classes and CategoriesAcute Tox. 3 (93%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2916399090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Hazard statements
- H301
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
14 records
Linked notes
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