Basic information
- Standard SMILES
Nc1ccc(Oc2ccccc2)cc1- InChIKey
WOYZXEVUWXQVNV-UHFFFAOYSA-N- Molecular formula
- C12H11NO
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.08406397
Names & identifiers
- Preferred name
- (4-Aminophenoxy)benzene
- IUPAC
- 4-phenoxyaniline
- English name
- 4-Phenoxyaniline
- Molecular formula
- C12H11NO
- Molecular weight
- 185.22
Names & synonyms
Show more names
Database identifiers
- CAS
139-59-3- PubChem CID
- 8764
- DTXSID
DTXSID8059687- ChEMBL
CHEMBL249550- UNII
- 44P7PAW368
- EC Number
- 205-367-2
- Nikkaji
- J33.852D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 82 · 82-84 °C(lit.)
- Boiling point
- 140 °C · 140 °C (2.2503 mmHg)
- Density
- 1.0936 · 1.0936 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- RT, protect from light
- form
- Crystalline Flakes or Powder
- pka
- 4.75 · 4.75±0.10(Predicted)
- color
- Brown to green-brown
- Water Solubility
- 1 g/L · < 1 g/L (20 ºC)
- BRN
- 777708 · 777708
- InChI
- InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
- InChIKey
- WOYZXEVUWXQVNV-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(OC2=CC=CC=C2)C=C1
- CAS DataBase Reference
- 139 · 139-59-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 44 P7PAW368 · 44P7PAW368
- NIST Chemistry Reference
- 4 · Benzenamine, 4-phenoxy-(139-59-3)
- EPA Substance Registry System
- 4 · Benzenamine, 4-phenoxy- (139-59-3)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319-H335-H301-H341-H400-H410
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P201-P301+P310a-P405-P501a
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-43-68-50/53
- Safety Statements
- 26 · 26-36/37/39-61-45-24
- WGK Germany
- 3 · 3
- RTECS
- 7930000 · BY7930000
- F
- 9 · 9
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 9 · 9
- HS Code
- 29222990 · 29222990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Toxicity
- 500 mg/24H · skn-rbt 500 mg/24H MLD 28ZPAK -,119,72
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (89.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H341 (14.6%): Suspected of causing genetic defects [Warning Germ cell mutagenicity];H400 (12.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (12.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- F
- 9
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY7930000
- hs_code
- 29222990
- Toxicity
- skn-rbt 500 mg/24H MLD 28ZPAK -,119,72
- risk_code
- 22-36/37/38-43-68-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS08,GHS09,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-61-45-24
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H335-H301-H341-H400-H410
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P201-P301+P310a-P405-P501a
Chemistry & industry
Pharmacology
Uses & manufacturing
Applications
Uses4-Phenoxyaniline is used as a dye intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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