Basic information
- Standard SMILES
C#Cc1cccc(N)c1- InChIKey
NNKQLUVBPJEUOR-UHFFFAOYSA-N- Molecular formula
- C8H7N
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.05784922
Names & identifiers
- Preferred name
- Benzenamine, 3-ethynyl-
- IUPAC
- 3-ethynylaniline
- English name
- 3-Ethynylaniline
- Molecular formula
- C8H7N
- Molecular weight
- 117.15
Names & synonyms
3-EthynylanilineBenzenamine, 3-ethynyl-m-AminophenylacetyleneDU8GFZ5KGEEINECS 258-944-6DTXSID30885746RefChem:117216DTXCID10841981258-944-6NNKQLUVBPJEUOR-UHFFFAOYSA-N3-Aminophenylacetylene54060-30-9
Show more names
3-EthynylbenzaMine3-ETHYNYL-PHENYLAMINEM-AMINOPHENYL ACETYLENESOLI-0063-EthynylErlotinib-8Erlotinib INT
3-ethynylbenzenamine3-ethynylphenylamineMFCD00014779Erlotinib Hydrochloride Impurity P(m-Aminophenyl)acetylene3-Ethynlaniline3-ethynyl-aniline3-Ethynyl aniline
Database identifiers
- CAS
54060-30-9- PubChem CID
- 104682
- DTXSID
DTXSID30885746- ChEMBL
CHEMBL4212090- UNII
- DU8GFZ5KGE
- EC Number
- 258-944-6
- Nikkaji
- J207.976C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- Melting point
- 27 °C · 27°C
- Boiling point
- 92 · 92-93 °C (2 mmHg)
- Density
- 1.04 · 1.04
- refractive index
- 1.614 · 1.614-1.616
- Flash point
- 138 °F · 138 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly)
- pka
- 3.67 · 3.67±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.12 · 1.12
- color
- Clear yellow to brown
- Water Solubility
- Insoluble in water.
- BRN
- 2935417 · 2935417
- Stability
- Light Sensitive
- InChI
- 1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
- InChIKey
- NNKQLUVBPJEUOR-UHFFFAOYSA-N
- SMILES
- Nc1cccc(c1)C#C
- CAS DataBase Reference
- 54060 · 54060-30-9(CAS DataBase Reference)
- FDA UNII
- 8 GFZ5KGE · DU8GFZ5KGE
- NIST Chemistry Reference
- M-aminophenylacetylene(54060-30-9)
- EPA Substance Registry System
- 3 · Benzenamine, 3-ethynyl- (54060-30-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39-36/37
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- Ⅲ
- HS Code
- 29214990 · 29214990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (82.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (82.7%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29214990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- safety_code
- 26-36-37/39-36/37
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- Ⅲ
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-ethynyl-: ACTIVE
Applications
UsesReagent in the preparation of a labelled metabolite of Erlotinib (E625000).
Uses3-Aminophenylacetylene is used as a pharmaceutical intermediate.
General Description3-Ethynylaniline is a terminal alkyne that can be prepared by the reduction of 3-ethylnylnitrobenzene.
Upstream & downstream products
Upstream raw materials
Downstream products
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