CAS 713-68-8 3-Phenoxyphenol (HCID 12842)

Overview

3-phenoxyphenol is a phenoxyphenol.

Names & identifiers

Preferred name: 3-Phenoxyphenol
IUPAC: 3-phenoxyphenol
English name: 3-PHENOXYPHENOL
Molecular formula: C12H10O2
Molecular weight: 186.21

Names & synonyms

3-PHENOXYPHENOLm-PhenoxyphenolPhenol, 3-phenoxy-Phenol, m-phenoxy-3-Hydroxydiphenyl etherUNII-8BD0Y8N9WU8BD0Y8N9WUEINECS 211-930-3NSC 57079BRN 1869624NSC-570794-06-00-05667 (Beilstein Handbook Reference)

Show more names

3-Phenoxypenol3-phenoxy-phenom-phenoxy-phenoMETA-PHENOXYPHENOL3-Phenoxyphenol,99%3-Phenoxyphenol,tech.

DTXSID9061047CHEBI:39263RefChem:95298DTXCID0046981HBUCPZGYBSEEHF-UHFFFAOYSA-N713-68-83-phenoxy-phenolMFCD00003543

Database identifiers

CAS: 713-68-8
PubChem CID: 12842
DTXSID: DTXSID9061047
ChEMBL: CHEMBL2163966
ChEBI: CHEBI:39263
UNII: 8BD0Y8N9WU
EC Number: 211-930-3
Nikkaji: J34.566K

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 164

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 41 · 41-42 °C (lit.)
Boiling point: 185 °C/12 · 185 °C/12 mmHg (lit.)
Density: 1.159 g/mL · 1.159 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.601(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 9.29 · 9.29±0.10(Predicted)
form: A liquid
Appearance: Light yellow to brown Liquid
InChI: 1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
InChIKey: HBUCPZGYBSEEHF-UHFFFAOYSA-N
SMILES: Oc1cccc(Oc2ccccc2)c1
CAS DataBase Reference: 713 · 713-68-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 BD0Y8N9WU · 8BD0Y8N9WU
EPA Substance Registry System: 3 · Phenol, 3-phenoxy- (713-68-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi,C
Risk Statements: 22 · 22-36/37/38-34
Safety Statements: 26 · 26-36-45-36/37/39-27
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 7700000 · SM7700000
TSCA: TSCA listed
HS Code: 29094990 · 29094990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 orl-rat: · LD50 orl-rat: 1211 mg/kg HYSAAV 36,293,71

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: SM7700000
ridadr: 2810
hs_code: 29094990
Toxicity: LD50 orl-rat: 1211 mg/kg HYSAAV 36,293,71
risk_code: 22-36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi,C
safety_code: 26-36-45-36/37/39-27
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 3-phenoxy-: ACTIVE

Applications · 2 items

UsesThe thermodynamic properties of 3-phenoxyphenol was studied using a combination of effusion and calorimetric techniques and also by high-level ab initio molecular orbital calculations. The standard molar enthalpy of formation of 3-phenoxyphenol was determined using Calvet microcalorimetry.

General DescriptionThe thermodynamic properties of 3-phenoxyphenol was studied using a combination of effusion and calorimetric techniques and also by high-level ab initio molecular orbital calculations. The standard molar enthalpy of formation of 3-phenoxyphenol was determined using Calvet microcalorimetry.

Upstream & downstream products

Upstream raw materials

Suppliers44 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

安徽合诺生物科技有限公司0555-2761852

Additional notes

DefinitionChEBI: 3-phenoxyphenol is a phenoxyphenol.

Related reactions

36 records

New reaction record

HRID 63623As reactantuspto-grants-2016_09

HRID 93927As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 129591As reactantuspto-grants-1995_11

HRID 154117As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166368As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 182772As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 217157As reactantuspto-grants-2012_06

HRID 249568As reactantuspto-grants-1993_05

Compound notes

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Basic information