1,4-Benzenediethanol

HCID 5013205

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Basic information

CAS: 5140-03-4
Standard SMILES: OCCc1ccc(CCO)cc1
InChIKey: LBZZJNPUANNABV-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Names & identifiers

Preferred name: 1,4-Benzenediethanol
IUPAC: 2-[4-(2-hydroxyethyl)phenyl]ethanol
English name: 1,4-Benzenediethanol
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

1,4-Benzenediethanol5140-03-4DTXSID60407516RefChem:220031DTXCID703583681,4-Bis(2-hydroxyethyl)benzene2-[4-(2-hydroxyethyl)phenyl]ethanolMFCD006665482,2'-(1,4-phenylene)bis(ethan-1-ol)2-[4-(2-hydroxyethyl)phenyl]ethan-1-ol2,2'-(1,4-phenylene)diethanol1,4-Phenylenediethanol

Show more names

1-Heptanol,8-amino-2,2'-benzene-1,4-diyldiethanol1,4-Benzenediethanol (9CI, ACI)1,4-Benzenediethanol 1,4-Phenylenediethanol

2,2'-p-phenylenediethanolSCHEMBL40656orb3176308SCHEMBL10540891AKOS0052562702,2'-(1,4-Phenylene)di(ethan-1-ol)DB-0519571,4-Bis(2-hydroxyethyl)benzene, AldrichCPR

Database identifiers

CAS: 5140-03-4
PubChem CID: 5013205
DTXSID: DTXSID60407516
EC Number: 109-001-1、148-339-4
Nikkaji: J1.149.278I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 92

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 193 °C · 193 °C / 11mmHg
Density: 1.107 · 1.107±0.06 g/cm3(Predicted)
pka: 14.58 · 14.58±0.10(Predicted)
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C10H14O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4,11-12H,5-8H2
InChIKey: LBZZJNPUANNABV-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=C(CCO)C=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
HS Code: 2906290090 · 2906290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2