CAS 16426-64-5 2-Bromo-4-nitrobenzoic acid (HCID 313534)

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Basic information

CAS: 16426-64-5
Standard SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1Br
InChIKey: CEXGTXNIIFSPSF-UHFFFAOYSA-N
Molecular formula: C7H4BrNO4
Average molar mass: 246.01 g/mol
Monoisotopic mass: 244.93236971

Names & identifiers

Preferred name: 2-Bromo-4-nitrobenzoic acid
IUPAC: 2-bromo-4-nitrobenzoic acid
English name: 2-BROMO-4-NITROBENZOIC ACID
Molecular formula: C7H4BrNO4
Molecular weight: 246.01

Names & synonyms

2-Bromo-4-nitrobenzoic acidDTXSID60310516RefChem:466608DTXCID30261642630-300-216426-64-5Benzoic acid, 2-bromo-4-nitro-MFCD002342522-bromo-4-nitro-benzoic acid2-Bromo-4-nitrobenzoicAcidBBL023089CS-W014121

Show more names

NSC 227965Metoclopramide Impurity 1043-Bromo-4-carboxynitrobenzeneBENZOIC ACID, 2-BROMO-4-NITRO2-Bromo-4-nitrobenzoic Acid >2-Bromo-4-nitrobenzoic acid 98%

SY023312B3607EN300-82997AB-016/30038048Z1238547381NSC2279652-Bromo4-nitrobenzoic acidA810548

Database identifiers

CAS: 16426-64-5
PubChem CID: 313534
DTXSID: DTXSID60310516
EC Number: 630-300-2

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: 165 · 165-168°C
Boiling point: 381.6 · 381.6±32.0 °C(Predicted)
Density: 2.0176 · 2.0176 (rough estimate)
refractive index: 1.62 · 1.6200 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 1.98 · 1.98±0.13(Predicted)
color: Light orange to Yellow to Green
InChI: InChI=1S/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: CEXGTXNIIFSPSF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Br
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313