Basic information
- Standard SMILES
CNc1ccc(F)cc1- InChIKey
VLWRKVBQUANIGI-UHFFFAOYSA-N- Molecular formula
- C7H8FN
- Average molar mass
- 125.14 g/mol
- Monoisotopic mass
- 125.06407748
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Fluoro-N-methylaniline
- IUPAC
- 4-fluoro-N-methylaniline
- English name
- 4-Fluoro-N-methylaniline
- Molecular formula
- C7H8FN
- Molecular weight
- 125.14
Names & synonyms
4-Fluoro-N-methylaniline459-59-6Benzenamine, 4-fluoro-N-methyl-p-fluoro-N-methylaniline88F75YIS0FDTXSID3022033RefChem:858067DTXCID302033207-294-1MFCD00017942N-methyl-4-fluoroaniline4-fluoro-N-methylbenzenamine
Show more names
4-FLUORO-N-TOLUIDINE4-FLUORO-N-METHYLANILINE 98%4-Fluoro-N-methylaniline ,98%
n-(4-fluorophenyl)-n-methylamine4-fluoro-N-methyl-anilinen-methyl-p-fluoroaniline4-fluoro-N-methyl aniline(4-fluorophenyl)-methylamine(4-fluoro)-N-methyl-anilineSCHEMBL101703SCHEMBL360550
Database identifiers
- CAS
459-59-6- PubChem CID
- 68024
- DTXSID
DTXSID3022033- UNII
- 88F75YIS0F
- EC Number
- 207-294-1
- Nikkaji
- J196.176D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Experimental & physicochemical properties
SpringerMaterials PropertiesMolecular structure
Physicochemical properties
- Boiling point
- 79 °C/11 · 79 °C/11 mmHg (lit.)
- Density
- 1.04 g/mL · 1.040 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5320(lit.)
- Flash point
- 168 °F · 168 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 4.8 · 4.80±0.12(Predicted)
- Appearance
- Colorless to yellow Liquid
- InChI
- 1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
- InChIKey
- VLWRKVBQUANIGI-UHFFFAOYSA-N
- SMILES
- CNc1ccc(F)cc1
- FDA UNII
- 88 F75YIS0F · 88F75YIS0F
- EPA Substance Registry System
- 4 · Benzenamine, 4-fluoro-N-methyl- (459-59-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H317-H318-H335
- Precautionary statements
- 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-41-43-52/53
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 2 · 2
- HazardClass
- IRRITANT
- HS Code
- 29214300 · 29214300
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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. 3 (97.6%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29214300
- risk_code
- 22-37/38-41-43-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H317-H318-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
Uses4-Fluoro-N-methylaniline was used as a model compound to study the in vivo and in vitro biotransformation of secondary aromatic amines.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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