(4-Propylphenyl)boronic acid

HCID 4100861CAS 134150-01-9

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Basic information

Standard SMILES: CCCc1ccc(B(O)O)cc1
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
Molecular formula: C9H13BO2
Average molar mass: 164.01 g/mol
Monoisotopic mass: 164.10086006

Overview

See also: 4-Propylphenylboronium acid (annotation moved to).

Names & identifiers

Preferred name: (4-Propylphenyl)boronic acid
IUPAC: (4-propylphenyl)boronic acid
English name: 4-Propylphenylboronic acid
Molecular formula: C9H13BO2
Molecular weight: 164.01

Names & synonyms

(4-propylphenyl)boronic AcidRefChem:4031064-Propylphenylboronic acid134150-01-94-(Propyl)benzeneboronic acid4-propylbenzeneboronic acidMFCD00859261Boronic acid, (4-propylphenyl)-4-propyl phenylboronic acid4-n-propyl-phenyl boronic acidCHEMBL1952295CS-W016096

Show more names

4-n-PropyLAKOS BRN-01914-PropylphenylboronicPropylPHenylboronic acid4-Propylphenylboric acid4-Propylphenylboronicaci4-Propylphenyboronic acidP-PROPYLPHENYLBORONIC ACID

DS-0669EN300-1174724-Propylphenyl boronic acid4-N-PROPYLPHENYLBORONIC ACID4-n-Propyl Benzoboric Acidp-n-propylphenyl boronic acidSCHEMBL257735orb2940222

Database identifiers

CAS: 134150-01-9
PubChem CID: 4100861
DTXSID: DTXSID00399320
ChEMBL: CHEMBL1952295
Nikkaji: J1.844.859I

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 89 · 89-97 °C (lit.)
Boiling point: 299.1 · 299.1±33.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 8.71 · 8.71±0.10(Predicted)
form: Crystalline Powder
color: White to off-white
InChI: InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N
SMILES: B(C1=CC=C(CCC)C=C1)(O)O
CAS DataBase Reference: 134150 · 134150-01-9(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413
Precautionary statements: 273 · P273
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29319090 · 29319090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 · Aquatic Chronic 4
REACH Registrations: Active