Basic information
- CAS
1745-81-9- Standard SMILES
C=CCc1ccccc1O- InChIKey
QIRNGVVZBINFMX-UHFFFAOYSA-N- Molecular formula
- C9H10O
- Average molar mass
- 134.17 g/mol
- Monoisotopic mass
- 134.07316494
Overview
2-allylphenol is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.
Names & identifiers
- Preferred name
- 2-Allylphenol
- IUPAC
- 2-prop-2-enylphenol
- English name
- 2-Allylphenol
- Molecular formula
- C9H10O
- Molecular weight
- 134.18
Names & synonyms
2-ALLYLPHENOL1745-81-9o-AllylphenolPhenol, o-allyl-Phenol, 2-(2-propenyl)-2-prop-2-enylphenol2-(2-Propenyl)phenolDTXSID3022164O04F145ZJZCHEBI:39826NSC-1538DTXCID802164
Show more names
2-ALLYL-3-HYDROXYBENZALDEHYDE2LP2-ALDK591DKSI225-allylphenol2 llylphenolo-allyl-phenoALLYLPHENOL-2
RefChem:462904217-119-02-(prop-2-en-1-yl)phenolPhenol, (2-propenyl)-Phenol, 2-(2-propen-1-yl)-2-allyl-phenol2-prop-2-en-1-ylphenolMFCD00002250
Database identifiers
- CAS
1745-81-9、26761-75-1- PubChem CID
- 15624
- DTXSID
DTXSID3022164- ChEMBL
CHEMBL1229950- ChEBI
CHEBI:39826- UNII
- O04F145ZJZ
- EC Number
- 217-119-0
- Nikkaji
- J34.550D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Aromatic Compounds
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesOptical coefficient
Physical Description
Liquid
Light brown liquid with an odor like phenol; [Alfa Aesar MSDS]
Collision Cross Section128.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3022164]
Physicochemical properties
- Melting point
- -6 °C · -6 °C
- Boiling point
- 220 °C · 220 °C (lit.)
- Density
- 1.028 g/mL · 1.028 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.546(lit.)
- Flash point
- 192 °F · 192 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 7 g/L · 7 g/L (20°C)
- pka
- 1 · pK1: 10.28 (25°C)
- form
- Oil
- color
- Colourless
- PH
- 6 · 6-7 (100g/l, H2O, 20℃)
- Water Solubility
- 7 g/L · 7 g/L (20 ºC)
- BRN
- 742121 · 742121
- InChI
- 1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
- InChIKey
- QIRNGVVZBINFMX-UHFFFAOYSA-N
- SMILES
- Oc1ccccc1CC=C
- LogP
- 2.91 · 2.91
- Dissociation constant
- 10.27 · 10.27-10.29 at 25℃
- CAS DataBase Reference
- 1745 · 1745-81-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 F145ZJZ · O04F145ZJZ
- NIST Chemistry Reference
- 2 · Phenol, 2-(2-propenyl)-(1745-81-9)
- EPA Substance Registry System
- 2 · Phenol, 2-(2-propenyl)- (1745-81-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311-H314
- Precautionary statements
- 270 · P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P361+P364
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 21 · 21/22-34-36/38
- Safety Statements
- 26 · 26-36/37/39-45-24/25-23
- RIDADR
- 2923 · UN 2923 8/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 3850000 · SJ3850000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29071900 · 29071900
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301+H311 (63.6%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 195 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Phenol, 2-(2-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(2-propen-1-yl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 02-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21064
2-Allylphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (91.3%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SJ3850000
- ridadr
- UN 2923 8/PG 3
- hs_code
- 29071900
- risk_code
- 21/22-34-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45-24/25-23
- hazard_class
- 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H301+H311-H314
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P361+P364
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <75,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Phenol, 2-(2-propen-1-yl)-: ACTIVE
Applications
Description2-ally phenol is a fungicide. Little information is available regarding its environmental fate nor its toxicity to biodiversity. No information has been found on its toxicity to humans.
Uses2-Allylphenol is an protected intermediate in the synthesis of metabolites of Diclofenac (D436450), a nonsteroidal anti-inflammatory compound an decycloxygenase (COX) inhibitor.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A member of the class of phenols that is phenol carrying an allyl group at position 2.
Related reactions
69 records
Compound notes
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