CAS 1077-58-3 tert-Butylbenzoic acid (mixed isomers) (HCID 136850)

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Basic information

CAS: 1077-58-3
Standard SMILES: CC(C)(C)c1ccccc1C(=O)O
InChIKey: ZDFKSZDMHJHQHS-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: tert-Butylbenzoic acid (mixed isomers)
IUPAC: 2-tert-butylbenzoic acid
English name: 4-tert-Butylbenzoic acid
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

2-(tert-Butyl)benzoic acidtert-Butylbenzoic acidBenzoic acid, (1,1-dimethylethyl)-1320-16-7UGL7Q68L1SEINECS 215-299-5RefChem:896545Benzoic acid, tert-butyl-215-299-5630-163-92-tert-Butylbenzoic acid1077-58-3

Show more names

2-tert-butylbenzoic acid - [B81299]Benzoic acid, 2-(1,1-diMethylethyl)-

o-tert-butylbenzoic acid2-(1,1-dimethylethyl)benzoic acidMFCD09258829UNII-10J83R40WMNSC-8659210J83R40WMNSC86592NSC 86592

Database identifiers

CAS: 1077-58-3、1320-16-7
PubChem CID: 136850
DTXSID: DTXSID50901593
UNII: 10J83R40WM
EC Number: 215-299-5、630-163-9
Nikkaji: J136.414F

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 74.55 °C · 74.55°C
Boiling point: 304.71 °C · 304.71°C (estimate)
Density: 1.0435 · 1.0435 (estimate)
refractive index: 1.5201 · 1.5201 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly)
form: Solid
pka: 3.54 · 3.54(at 25℃)
color: Pale Beige to Light Brown
FDA UNII: 10 J83R40WM · 10J83R40WM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P313-P337+P313-P362-P403+P233-P405-P501