CAS 188813-07-2 Methyl 3-bromo-5-iodobenzoate (HCID 21942573)

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Basic information

CAS: 188813-07-2
Standard SMILES: COC(=O)c1cc(Br)cc(I)c1
InChIKey: WUSQONUPNHFBOU-UHFFFAOYSA-N
Molecular formula: C8H6BrIO2
Average molar mass: 340.94 g/mol
Monoisotopic mass: 339.85959

Names & identifiers

Preferred name: Methyl 3-bromo-5-iodobenzoate
IUPAC: methyl 3-bromo-5-iodobenzoate
English name: Methyl 3-bromo-5-iodobenzoate
Molecular formula: C8H6BrIO2
Molecular weight: 340.94

Names & synonyms

METHYL 3-BROMO-5-IODOBENZOATE188813-07-2DTXSID40620509RefChem:354906DTXCID80571263BENZOIC ACID, 3-BROMO-5-IODO-, METHYL ESTER3-bromo-5-iodobenzoic acid methyl esterMFCD006730163-BROMO-5-IODO-BENZOIC ACID METHYL ESTER3-bromo-5-iodo-benzoic acid methylesterSCHEMBL232476Methyl 3-bromo-5-iodo-benzoate

Show more names

Methyl3-bromo-5-iodobenzoate97%Methyl 3-bromo-5-iodobenzoate 97%Benzoic acid, 3-bromo-5-iodo-, meth

Methyl3-bromo-5-iodobenzoatemethyl 5-bromo-3-iodoBenzoic acid,3-bromo-5-iodo-, methyl estermethyl 5-bromo-3-iodobenzoatemethyl-3-bromo-5-iodobenzoatemethyl-5-bromo-3-iodobenzoateSCHEMBL29528630WUSQONUPNHFBOU-UHFFFAOYSA-N

Database identifiers

CAS: 188813-07-2
PubChem CID: 21942573
DTXSID: DTXSID40620509
EC Number: 606-153-5
Nikkaji: J1.627.087C

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 62 · 62.0-63.0 °C
Boiling point: 334.5 · 334.5±32.0 °C(Predicted)
Density: 2.059 · 2.059±0.06 g/cm3(Predicted)
storage temp.: RT, protect from light
form: Powder
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.