5-Bromonaphthalene-1-carboxylic acid

HCID 697605CAS 16726-67-3

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Basic information

Standard SMILES: O=C(O)c1cccc2c(Br)cccc12
InChIKey: SZFXXNVLSUTKJF-UHFFFAOYSA-N
Molecular formula: C11H7BrO2
Average molar mass: 251.08 g/mol
Monoisotopic mass: 249.96294156

Names & identifiers

Preferred name: 5-Bromonaphthalene-1-carboxylic acid
IUPAC: 5-bromonaphthalene-1-carboxylic acid
English name: 5-bromonaphthalene-1-carboxylic acid
Molecular formula: C11H7BrO2
Molecular weight: 251.08

Names & synonyms

5-bromonaphthalene-1-carboxylic acidRefChem:534073836-590-95-bromo-1-naphthoic acid16726-67-3MFCD000927135-Bromo-naphthalene-1-carboxylic acid1-NAPHTHALENECARBOXYLIC ACID, 5-BROMO-5-bromonaphthalenecarboxylic acid5-Bromonapthoic acid5-bromo-1-naphtoic acid5-bromo-1-napthoic acid

Show more names

Bisacodyl Impurity 8(Nuarimol)5-Bromo-phthalene-1-carboxylic acid5-Bromo-naphthalen-1-carboxylic acid5-bromo-1-naphthalenecarboxylic acid

5-bromo-1- naphthoic acidSCHEMBL148106CHEMBL3444926DTXSID80351320SZFXXNVLSUTKJF-UHFFFAOYSA-NALBB-0277525-bromo-naphthalene-1carboxylic acidBBL018990

Database identifiers

CAS: 16726-67-3
PubChem CID: 697605
DTXSID: DTXSID80351320
ChEMBL: CHEMBL3444926
EC Number: 836-590-9
Nikkaji: J607.985G

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: 261 °C · 261°C
Boiling point: 421.2 · 421.2±18.0 °C(Predicted)
Density: 1.548 · 1.5480 (rough estimate)
refractive index: 1.5845 · 1.5845 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.09 · 3.09±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C11H7BrO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6H,(H,13,14)
InChIKey: SZFXXNVLSUTKJF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C(Br)=CC=C2)=CC=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.