CAS 452-77-7 3-Fluoro-4-methylaniline (HCID 9957)

Names & identifiers

Preferred name: 3-Fluoro-4-methylaniline
IUPAC: 3-fluoro-4-methylaniline
English name: 3-Fluoro-4-methylaniline
Molecular formula: C7H8FN
Molecular weight: 125.14

Names & synonyms

3-Fluoro-4-methylaniline452-77-7Benzenamine, 3-fluoro-4-methyl-EINECS 207-212-4NSC 57470BRN 2715987DTXSID80196430RefChem:93914DTXCID90118921Benzenamine, 3-fluoro-4-methyl-(9CI)4-12-00-01981 (Beilstein Handbook Reference)InChI=1/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H

Show more names

3-fluoro-p-toluidin3-Fluoro-4-methylani3-FLUORO-PARA-TOLUIDINE2-FLUORO-4-AMINO-TOLUENE3-Fluoro-4-methylaniline98%3-Fluoro-4-methylaniline>3-fluoro-4-methyl-benzenamin

MGRHBBRSAFPBIN-UHFFFAOYSA-N3-Fluoro-p-toluidine4-Amino-2-fluorotoluene2-Fluoro-4-aminotoluene3-fluoro-4-methyl-anilinep-TOLUIDINE, 3-FLUORO-MFCD000077623-fluoro-4-methylphenylamine

Database identifiers

CAS: 452-77-7
PubChem CID: 9957
DTXSID: DTXSID80196430
UNII: PCG9PMZ9Y7
EC Number: 207-212-4
Nikkaji: J85.093D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 30 · 30-32 °C (lit.)
Boiling point: 93 °C · 93°C 12mm
Density: 1.093 g/mL · 1.093 g/mL at 25 °C (lit.)
refractive index: 1.5385 · 1.5385-1.5405
Flash point: 88 °C · 88 °C
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to lump to clear liquid
pka: 4.02 · 4.02±0.10(Predicted)
Specific Gravity: 1.093 · 1.093
color: Light yellow to Brown
BRN: 2715987 · 2715987
InChI: InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChIKey: MGRHBBRSAFPBIN-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C)C(F)=C1
CAS DataBase Reference: 452 · 452-77-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 300 · H300-H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P310-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,Xi,Xn
Risk Statements: 36 · 36/37/38-23/24/25-20/21/22
Safety Statements: 45 · 45-36/37/39-26-36/37-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 6825000 · XU6825000
Hazard Note: Toxic/Irritant
HazardClass: 6.1 · 6.1(b)
PackingGroup: I
HS Code: 29214300 · 29214300
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 1 OralEye · Acute Tox. 1 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H300 (83.7%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 49 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 CategoriesAcute Tox. 1 (83.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: XU6825000
ridadr: 2811
hs_code: 29214300
risk_code: 36/37/38-23/24/25-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi,Xn
hazard_note: Toxic/Irritant
safety_code: 45-36/37/39-26-36/37-36
hazard_class: 6.1(b)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: I
target organs: Respiratory system
Hazard statements: H300-H312+H332-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 1 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P310-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses3-Fluoro-4-methylaniline is a synthesized compound that is used to produce anti-cancer agents.

Upstream & downstream products

Upstream raw materials

Downstream products

3-Fluoro-2-methylaniline 3-FLUORO-4-METHYLPHENYL ISOTHIOCYANATE 3-FLUORO-4-METHYLANISOLE 2-Fluoro-4-methoxybenzoic acid 1-(3-FLUORO-4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID 5-Fluoro-6-methyl-benzothiazol-2-ylamine ethyl 2-(3-fluoro-4-methylanilino)-2-oxoacetate 5-Fluoro-2-iodo-4-methyl-phenylamine Propanoic acid, 2,2-dimethyl-, [6-(bromomethyl)-7-fluoro-4-oxo-3(4H)-quinazolinyl]methyl ester (3-Fluoro-4-methyl-phenyl)-dimethyl-amine

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

Related reactions

61 records

New reaction record

HRID 21451As reactantuspto-grants-1995_06

HRID 123708As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 136787As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 188921As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 240363As reactantuspto-grants-2014_02

HRID 246872As reactantuspto-grants-1987_11

HRID 277281As reactantuspto-grants-2002_03

HRID 291833As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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Basic information