CAS 5773-80-8 6-Bromo-2-naphthalenecarboxylic acid (HCID 4549852)

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Basic information

CAS: 5773-80-8
Standard SMILES: O=C(O)c1ccc2cc(Br)ccc2c1
InChIKey: NPMCAVBMOTZUPD-UHFFFAOYSA-N
Molecular formula: C11H7BrO2
Average molar mass: 251.08 g/mol
Monoisotopic mass: 249.96294156

Overview

structure in first source

Names & identifiers

Preferred name: 6-Bromo-2-naphthalenecarboxylic acid
IUPAC: 6-bromonaphthalene-2-carboxylic acid
English name: 6-Bromo-2-naphthoic acid
Molecular formula: C11H7BrO2
Molecular weight: 251.08

Names & synonyms

6-Bromo-2-naphthoic acid5773-80-86-bromo-2-naphthalenecarboxylic acidDTXSID90404154RefChem:540790DTXCID60355008611-572-16-bromonaphthalene-2-carboxylic Acid2-Naphthalenecarboxylic acid, 6-bromo-MFCD010757206-Bromo-2-naphthylacetic acid6-Bromo-2-napthoic Acid

Show more names

RAVI-0016-Bromo-2-naphthoic6-BROMO-2-NAPHTHALENE6-Bromo-2-phthoic acid6-BROMO-2-NAPHTHOLIC AICD6-Bromo-2-naphthoicacid,96%6-BROMO-2-NAPHTHOIC ACID 99%

6-BROMO-2-NAPHTHIOC ACIDAC-1312B3823F138826-BROMO-2-NAPHTHOLIC ACID(6-Bromonaphthalen-2-yl)acetic Acid; 6-Bromo-2-naphthalenecarboxylic Acid; 6-Bromo-2-naphthylacetic AcidFT-06209756-BROMO-2-NAPHTHALENE CARBOXYLIC ACID

Database identifiers

CAS: 5773-80-8
PubChem CID: 4549852
DTXSID: DTXSID90404154

Properties

Computed structural properties

XLogP: 4
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: 294 · 294-295°C
Boiling point: 387.3 · 387.3±17.0 °C(Predicted)
Density: 1.648 · 1.648±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: powder to crystal
pka: 4.06 · 4.06±0.30(Predicted)
color: White to Light yellow
Water Solubility: Insoluble in water.
BRN: 2328940 · 2328940
InChI: InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
InChIKey: NPMCAVBMOTZUPD-UHFFFAOYSA-N
SMILES: C1=C2C(C=C(Br)C=C2)=CC=C1C(O)=O
CAS DataBase Reference: 5773 · 5773-80-8(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Safety data

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313