CAS 943-14-6 2-Bromo-5-nitrobenzoic acid (HCID 243025)

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Basic information

CAS: 943-14-6
Standard SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1Br
InChIKey: UVFWYVCDRKRAJH-UHFFFAOYSA-N
Molecular formula: C7H4BrNO4
Average molar mass: 246.01 g/mol
Monoisotopic mass: 244.93236971

Names & identifiers

Preferred name: 2-Bromo-5-nitrobenzoic acid
IUPAC: 2-bromo-5-nitrobenzoic acid
English name: 2-BROMO-5-NITROBENZOIC ACID
Molecular formula: C7H4BrNO4
Molecular weight: 246.01

Names & synonyms

2-Bromo-5-nitrobenzoic acid943-14-6Benzoic acid, 2-bromo-5-nitro-DTXSID40287691RefChem:85783DTXCID70238838619-009-1InChI=1/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11UVFWYVCDRKRAJH-UHFFFAOYSA-N2-Bromo-5-nitrobenzoicacidMFCD00134558BR1601

Show more names

TIMTEC-BB SBB0031792-Bromo-5-nitrobenzic acid2-broMo-5-nitrobencoic acid2-Bromo-5-nitrobenzoic Acid >2-Bromo-5-nitrobenzoic acid ,98%2-BROMO-5-NITROBENZOIC ACID ISO 9001：2015 REACH

2-Bromo-5-nitro-benzoic acid2-Bromo-5-nitrobenzoic acid, 98%NSC 52211AKOS000283684CS-W002414BP-13028CS-11276SY013438

Database identifiers

CAS: 943-14-6
PubChem CID: 243025
DTXSID: DTXSID40287691
EC Number: 619-009-1
Nikkaji: J1.031.463A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 180 · 180-181 °C (lit.)
Boiling point: 370.5 · 370.5±32.0 °C(Predicted)
Density: 2.0176 · 2.0176 (rough estimate)
refractive index: 1.62 · 1.6200 (estimate)
storage temp.: Store at room temperature
solubility: Chloroform, Methanol
pka: 2.15 · 2.15±0.10(Predicted)
form: Powder
color: Light beige to pale brown
BRN: 980242 · 980242
InChI: InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: UVFWYVCDRKRAJH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1Br
CAS DataBase Reference: 943 · 943-14-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS)

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.