CAS 842136-27-0 5-Bromo-2,4-dimethylbenzoic acid (HCID 555765)

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Basic information

CAS: 842136-27-0
Standard SMILES: Cc1cc(C)c(C(=O)O)cc1Br
InChIKey: GQDYGQDSEFKPQO-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol

Names & identifiers

Preferred name: 5-Bromo-2,4-dimethylbenzoic acid
IUPAC: 5-bromo-2,4-dimethylbenzoic acid
English name: 5-bromo-2,4-dimethylbenzoic acid
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

5-bromo-2,4-dimethylbenzoic acid842136-27-0RefChem:532956832-991-8Benzoic acid, 5-bromo-2,4-dimethyl-MFCD241072125-Bromo-2,4-dimethyl-benzoic acidSCHEMBL155337SCHEMBL296939175-bromo-2,4-dimethylbenzoicacidSIB13627AKOS020008644

Show more names

CS-W000151CS-13365DA-02474SY147457EN300-113603N12774F790434Z1450923143

Database identifiers

CAS: 842136-27-0
PubChem CID: 555765
EC Number: 832-991-8

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 180 · 180-181 °C
Boiling point: 340.7 · 340.7±30.0 °C(Predicted)
Density: 1.52 · 1.520±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.73 · 3.73±0.25(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

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