Basic information
- CAS
3586-12-7- Standard SMILES
Nc1cccc(Oc2ccccc2)c1- InChIKey
UCSYVYFGMFODMY-UHFFFAOYSA-N- Molecular formula
- C12H11NO
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.08406397
Names & identifiers
- Preferred name
- 3-Phenoxyaniline
- IUPAC
- 3-phenoxyaniline
- English name
- 3-PHENOXYANILINE
- Molecular formula
- C12H11NO
- Molecular weight
- 185.22
Names & synonyms
3-PhenoxyanilineBenzenamine, 3-phenoxy-3-phenoxybenzenamineK14XXP3GJA3-(phenyloxy)aniline(3-phenoxyphenyl)amineUNII-K14XXP3GJANSC-57083DTXSID8063092EINECS 222-715-9NSC 57083RefChem:95293
Show more names
3-phenoxy-benzenamin3-AMINOPHENYL PHENYL ETHER3-PHENOXYANILINE ISO 9001：2015 REACH
DTXCID4039100UCSYVYFGMFODMY-UHFFFAOYSA-N3586-12-7m-Phenoxyaniline3-Aminodiphenyl etherm-Aminophenyl phenyl etherAniline, m-phenoxy-MFCD00041891
Database identifiers
- CAS
3586-12-7- PubChem CID
- 77135
- DTXSID
DTXSID8063092- ChEMBL
CHEMBL1642683- UNII
- K14XXP3GJA
- EC Number
- 222-715-9
- Nikkaji
- J32.003J
Properties
Computed structural properties
- XLogP
- 3.2
- 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
- 166
Physicochemical properties
- Melting point
- 41 · 41-44 °C (lit.)
- Boiling point
- 329 · 329-330 °C (lit.)
- Density
- 1 · 1,158 g/cm3
- refractive index
- 1.1583 · 1.1583
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, protect from light
- form
- solid
- pka
- 3.87 · 3.87±0.10(Predicted)
- Appearance
- Gray to brown Solid
- Water Solubility
- Slightly soluble in water.
- InChI
- 1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
- InChIKey
- UCSYVYFGMFODMY-UHFFFAOYSA-N
- SMILES
- Nc1cccc(Oc2ccccc2)c1
- CAS DataBase Reference
- 3586 · 3586-12-7(CAS DataBase Reference)
- FDA UNII
- 14 XXP3GJA · K14XXP3GJA
- EPA Substance Registry System
- 3 · Benzenamine, 3-phenoxy- (3586-12-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29222990 · 29222990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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, P317, 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29222990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-phenoxy-: INACTIVE
Applications
Uses3-Phenoxyaniline is used as a reagent to synthesize nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway, these compounds are also potential anti-cancer agents. 3-Phenoxyaniline is also used as a reagent to synthesize inhibitors of the Dengue and West Nile virus proteases.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers59 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
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安徽科诺精细化工有限公司0550-0550-7097550 15051613561
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Hebei Chuanghai Biotechnology Co., Ltd+86-15350571055 · [email protected]
常州富朗克化工科技有限公司13776872728 · [email protected]
Aladdin Scientific[email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
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湖北中隆康盛精细化工有限公司027-027-83850178 18162590268 · [email protected]
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Related reactions
143 records
Compound notes
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