5-Bromonaproxen, (S)-

HCID 11529664

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Basic information

CAS: 84236-26-0
Standard SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1Br
InChIKey: JZRWXNBIQCMXSU-QMMMGPOBSA-N
Molecular formula: C14H13BrO3
Average molar mass: 309.15 g/mol
Monoisotopic mass: 308.00481

Names & identifiers

Preferred name: 5-Bromonaproxen, (S)-
IUPAC: (2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid
English name: (S)-5-bromo-6-methoxy-alpha-methylnaphthalene-1-acetic acid
Molecular formula: C14H13BrO3
Molecular weight: 309.16

Names & synonyms

84236-26-05-Bromonaproxen, (S)-(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acidUNII-QBW1M74OFYQBW1M74OFYEINECS 282-475-6(+)-BROMONAPROXEN5-BROMO NAPROXEN, (S)-NAPROXEN IMPURITY C [EP IMPURITY]NAPROXEN SODIUM IMPURITY C [EP IMPURITY]S-(+)-2-(5-BROMO-6-METHOXY-2-NAPHTHYL)PROPIONIC ACID(+)-5-BROMO-6-METHOXY-.ALPHA.-METHYL-2-NAPHTHALENEACETIC ACID

Show more names

Naproxen Impurity C(S)-5-BroMo Naproxen(2S)-2-(5-Bromo-6-methoxynaphthalenNaproxen EP Impurity C (5-Bromo Naproxen)Naproxen Impurity 3（Naproxen EP Impurity C）2(S)-(5-bromo-6-methoxy-2-naphthyl)propanoic acid(S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid

2-NAPHTHALENEACETIC ACID, 5-BROMO-6-METHOXY-.ALPHA.-METHYL-, (.ALPHA.S)-NAPROXEN IMPURITY C (EP IMPURITY)NAPROXEN SODIUM IMPURITY C (EP IMPURITY)RefChem:102206DTXCID20155647(+)-5-BROMO-6-METHOXY-ALPHA-METHYL-2-NAPHTHALENEACETIC ACID2-NAPHTHALENEACETIC ACID, 5-BROMO-6-METHOXY-ALPHA-METHYL-, (ALPHAS)-282-475-6

Database identifiers

CAS: 84236-26-0
PubChem CID: 11529664
UNII: QBW1M74OFY
EC Number: 282-475-6
Nikkaji: J257.422E

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 307

Physicochemical properties

Melting point: 155 · 155-157 °C
Boiling point: 446.2 · 446.2±30.0 °C(Predicted)
Density: 1.483 · 1.483±0.06 g/cm3(Predicted)
solubility: Chloroform (Sparingly), Methanol (Slightly)
pka: 4.72 · 4.72±0.30(Predicted)
form: Solid
color: Pale Beige
Major Application: pharmaceutical
InChI: 1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKey: JZRWXNBIQCMXSU-QMMMGPOBSA-N
SMILES: C[C@H](C(O)=O)C1=CC2=CC=C(OC)C(Br)=C2C=C1
FDA UNII: 1 M74OFY · QBW1M74OFY
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
target organs: Respiratory system
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]；H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Repr. 2 (50%)；Aquatic Chronic 2 (50%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P270-P301+P312-P330-P501