CAS 98475-07-1 Methyl 2-(bromomethyl)-3-nitrobenzoate (HCID 1487795)

Names & identifiers

Preferred name: Methyl 2-(bromomethyl)-3-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-3-nitrobenzoate
English name: Methyl 2-bromomethyl-3-nitrobenzoate
Molecular formula: C9H8BrNO4
Molecular weight: 274.07

Names & synonyms

98475-07-1Methyl 2-(bromomethyl)-3-nitrobenzoateBENZOIC ACID, 2-(BROMOMETHYL)-3-NITRO-, METHYL ESTERDTXSID90363373RefChem:813644DTXCID30314420619-354-8Methyl 2-bromomethyl-3-nitrobenzoate2-(Bromomethyl)-3-nitrobenzoic acid methyl esterMFCD04114315methyl 2-bromomethyl-3-nitro-benzoateMETHYL 2-(BROMOMETHYL)-3-NITROBENZENECARBOXYLATE

Show more names

-3-nitrobenzoateMethyl 2-bromomethylLenalidomide Impurity 332-Bromomethyl-3-Nitrobenzoate2-Bromomethyl-3-nitro-benzoic acidMethyl 2- bromomethyl-3-nitrobezoateMETHYL-2-BROMOMETHYL-3-NITROBENZONATEMethyl (2-brommethyl-3-nitro)benzoate

2-Bromomethyl-3-nitro benzoic acid methyl esterLenalidomide Impurity 462-bromomethyl-3-nitro-benzoic acid methyl esterAC-5512methyl 3-nitro-2-(bromomethyl)benzoateSY0786422-BROMOMETHYL-3-NITROBENZOIC ACID METHYL ESTERBenzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester (9CI, ACI); Methyl 2-(bromomethyl)-3-nitrobenzoate

Database identifiers

CAS: 98475-07-1
PubChem CID: 1487795
DTXSID: DTXSID90363373
EC Number: 619-354-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 72 · 72-74°
Boiling point: 370.9 · 370.9±32.0 °C(Predicted)
Density: 1.624 · 1.624±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: Solid
color: White to Light yellow
InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1CBr
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
RIDADR: 3261 · UN 3261 8/PG III
HazardClass: IRRITANT
PackingGroup: III
HS Code: 2916310090 · 2916310090
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, 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

Hazard Classes and CategoriesMet. Corr. 1 (25%)

Safety data

ridadr: UN 3261 8/PG III
hs_code: 2916310090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

DescriptionMethyl 2-bromomethyl-3-nitrobenzoate is a white or light yellow solid under normal temperature and pressure. It is insoluble in water but soluble in alcoholic organic solvents. It is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide. Lenalidomide is an antineoplastic drug. The ester group and benzyl bromide unit in the Methyl 2-bromomethyl-3-nitrobenzoate structure are easily convertible functional groups. Its structure contains a strong electron-attracting nitro group and an easily leaving bromine atom. The nitro group is a strong electron-withdrawing group that can increase the reactivity of molecules through conjugation effects and electron attraction. Due to these properties, it has wide applications in organic synthesis transformations.

UsesMethyl 2-bromomethyl-3-nitrobenzoate is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide.