CAS 128733-85-7 5-(tert-Butyl)-2-methoxybenzeneboronic acid (HCID 14740579)

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Basic information

CAS: 128733-85-7
Standard SMILES: COc1ccc(C(C)(C)C)cc1B(O)O
InChIKey: LXFOJKCQSAYVMF-UHFFFAOYSA-N
Molecular formula: C11H17BO3
Average molar mass: 208.06 g/mol
Monoisotopic mass: 208.1270746

Names & identifiers

Preferred name: 5-(tert-Butyl)-2-methoxybenzeneboronic acid
IUPAC: (5-tert-butyl-2-methoxyphenyl)boronic acid
English name: 5-TERT-BUTYL-2-METHOXYBENZENEBORONIC ACID
Molecular formula: C11H17BO3
Molecular weight: 208.06

Names & synonyms

5-(tert-Butyl)-2-methoxybenzeneboronic acidRefChem:531650681-187-1128733-85-7(5-(tert-Butyl)-2-methoxyphenyl)boronic acid5-tert-butyl-2-methoxyphenylboronic acid(5-tert-butyl-2-methoxyphenyl)boronic acid5-t-Butyl-2-methoxyphenylboronic acid5-TERT-BUTYL-2-METHOXYBENZENEBORONIC ACIDMFCD06201034Boronic acid, B-[5-(1,1-dimethylethyl)-2-methoxyphenyl]-DTXSID20563485

Show more names

(5-(tert-Butyl)2-Borono-4-(tert-butyl)anisole

AKOS015837818AB2AM90038SCHEMBL1506563LXFOJKCQSAYVMF-UHFFFAOYSA-NAB23099BS-20621DA-37006

Database identifiers

CAS: 128733-85-7
PubChem CID: 14740579
DTXSID: DTXSID20563485
EC Number: 681-187-1
Nikkaji: J2.042.080D

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 103 · 103-106°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
Appearance: White to off-white Solid
BRN: 4181890 · 4181890
InChI: 1S/C11H17BO3/c1-11(2,3)8-5-6-10(15-4)9(7-8)12(13)14/h5-7,13-14H,1-4H3
InChIKey: LXFOJKCQSAYVMF-UHFFFAOYSA-N
SMILES: OB(O)C1=C(OC)C=CC(C(C)(C)C)=C1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 6 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.