p-Heptoxybenzoic acid

HCID 85154

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Basic information

CAS: 15872-42-1
Standard SMILES: CCCCCCCOc1ccc(C(=O)O)cc1
InChIKey: ZRVIYEJYXIDATJ-UHFFFAOYSA-N
Molecular formula: C14H20O3
Average molar mass: 236.31 g/mol
Monoisotopic mass: 236.1412445

Overview

4-Heptyloxybenzoic acid is a member of benzoic acids.

Names & identifiers

Preferred name: p-Heptoxybenzoic acid
IUPAC: 4-heptoxybenzoic acid
English name: 4-n-Heptyloxybenzoic acid
Molecular formula: C14H20O3
Molecular weight: 236.31

Names & synonyms

4-(Heptyloxy)benzoic acid15872-42-14-Heptyloxybenzoic acid4-n-Heptyloxybenzoic acidp-Heptoxybenzoic acidBenzoic acid, 4-(heptyloxy)-Benzoic acid, p-(heptyloxy)-p-(Heptyloxy)benzoic acidBJ0YZC8ZY8EINECS 239-995-3NSC-73158DTXSID5036636

Show more names

HOBAAKOS BBB/272RARECHEM AL BE 0257TIMTEC-BB SBB008049LABOTEST-BB LT00114431N-HEPTYLOXYBENZOIC ACIDp-n-Heptyloxybenzoic acid

P-(N-HEPTOXY)BENZOIC ACIDP-(N-HEPTYLOXY)BENZOIC ACIDNSC 73158RefChem:858078DTXCID3016636239-995-34-heptoxybenzoic acidp-Heptyloxybenzoic acid

Database identifiers

CAS: 15872-42-1
PubChem CID: 85154
DTXSID: DTXSID5036636
ChEMBL: CHEMBL1161944
ChEBI: CHEBI:34405
UNII: BJ0YZC8ZY8
EC Number: 239-995-3
Nikkaji: J26.907G

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 17
Formal charge: 0
Complexity: 208

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical diffusion

Physicochemical properties

Melting point: 146 °C · 146 °C(lit.)
Boiling point: 338.77 °C · 338.77°C (rough estimate)
Density: 1.0717 · 1.0717 (rough estimate)
refractive index: 1.58 · 1.5800 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
color: White to Almost white
BRN: 2211867 · 2211867
CAS DataBase Reference: 15872 · 15872-42-1(CAS DataBase Reference)
FDA UNII: 0 YZC8ZY8 · BJ0YZC8ZY8
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses4-N-HEPTYLOXYBENZOIC ACID is used as intermediates used in the synthesis of liquid crystals (including chiral ferroelectric benzoates). Used in the preparation of pharmaceutical compounds.