Methyl 2-Bromo-5-nitrobenzoate

HCID 245494

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Basic information

CAS: 6942-36-5
Standard SMILES: COC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIKey: VSEYYEKRZNRECT-UHFFFAOYSA-N
Molecular formula: C8H6BrNO4
Average molar mass: 260.04 g/mol
Monoisotopic mass: 258.94801977

Names & identifiers

Preferred name: Methyl 2-Bromo-5-nitrobenzoate
IUPAC: methyl 2-bromo-5-nitrobenzoate
English name: Methyl 2-bromo-5-nitrobenzoate
Molecular formula: C8H6BrNO4
Molecular weight: 260.04

Names & synonyms

Methyl 2-bromo-5-nitrobenzoateVSEYYEKRZNRECT-UHFFFAOYSA-DTXSID70288757RefChem:157303DTXCID90239903623-531-5InChI=1/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3VSEYYEKRZNRECT-UHFFFAOYSA-N6942-36-52-Bromo-5-nitrobenzoic Acid Methyl EsterMFCD00010867methyl 2-bromo-5-nitro-benzoate

Show more names

METHYL 2-BROMO-5-NITROBENZOIC ACIDMethyl 2-Bromo-5-nitrobenzoate >Methyl 2-bromo-5-nitrobenzoate 97%Methyl 2-bromo-5-nitrobenzoate, 98+%Methyl 2-bromo-5-nitrobenzoate ISO 9001：2015 REACH

Methyl2-bromo-5-nitrobenzoateNSC57462SCHEMBL5273972-bromo-5-nitro-benzoic acid methyl esterNSC-57462AKOS009158153O11866BENZOIC ACID, 2-BROMO-5-NITRO-, METHYL ESTER

Database identifiers

CAS: 6942-36-5
PubChem CID: 245494
DTXSID: DTXSID70288757
EC Number: 623-531-5
Nikkaji: J265.566G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 79 · 79-81 °C (lit.)
Boiling point: 326.7 · 326.7±22.0 °C(Predicted)
Density: 1.673 · 1.673±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DCM. Ethyl Acetate
form: Crystalline Powder
color: Yellow
BRN: 2617575 · 2617575
InChI: 1S/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
InChIKey: VSEYYEKRZNRECT-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(ccc1Br)[N+]([O-])=O
CAS DataBase Reference: 6942 · 6942-36-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.