4-Bromo-1-naphthoic acid

HCID 282591

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Basic information

CAS: 16650-55-8
Standard SMILES: O=C(O)c1ccc(Br)c2ccccc12
InChIKey: FIJIPZQZVLCOMB-UHFFFAOYSA-N
Molecular formula: C11H7BrO2
Average molar mass: 251.08 g/mol
Monoisotopic mass: 249.96294156

Names & identifiers

Preferred name: 4-Bromo-1-naphthoic acid
IUPAC: 4-bromonaphthalene-1-carboxylic acid
English name: 4-BROMO-1-NAPHTALENECARBOXYLIC ACID
Molecular formula: C11H7BrO2
Molecular weight: 251.08

Names & synonyms

4-Bromo-1-naphthoic acidDTXSID00300350RefChem:519028DTXCID10251485640-764-816650-55-84-Bromo-1-naphthalenecarboxylic acid4-bromonaphthalene-1-carboxylic acid4-Bromo-1-Naphtalenecarboxylic Acid1-Naphthalenecarboxylic acid, 4-bromo-MFCD000942214-Bromo-1-naphthoicAcid

Show more names

4-Bromo-1-naphthoic4-Bromo-1-naphthoic acid 98%4-Bromo-1-naphthoic acid 97+%4-Bromo-naphthalen-1-carboxylic acid1-Naphthalenecarboxylicacid, 4-bromo-

NSC1361474-bromo naphthoic acidAfoxolaner Impurity 204-bromo-naphthalic acid1-Naphthoic acid, 4-bromo-SCHEMBL148141FIJIPZQZVLCOMB-UHFFFAOYSA-N4-Bromo-1-naphthalenecarboxylicacid

Database identifiers

CAS: 16650-55-8
PubChem CID: 282591
DTXSID: DTXSID00300350
EC Number: 640-764-8
Nikkaji: J1.077.882D

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 198 · 198-200
Boiling point: 408.8 · 408.8±28.0 °C(Predicted)
Density: 1.648 · 1.648±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 3.48 · 3.48±0.10(Predicted)
color: White to Light yellow
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
InChIKey: FIJIPZQZVLCOMB-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=CC=C2)=C(Br)C=C1
CAS DataBase Reference: 16650 · 16650-55-8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,N,Xn
Risk Statements: 22 · 22-36-50/53
Safety Statements: 26 · 26-60-61
Hazard Note: Harmful/Irritant/Keep Cold
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.