(4,4-Difluorocyclohexyl)amine

HCID 3847030CAS 458566-84-2

Substructure search Find similar structures

Basic information

Standard SMILES: NC1CCC(F)(F)CC1
InChIKey: MQOFXVWAFFJFJH-UHFFFAOYSA-N
Molecular formula: C6H11F2N
Average molar mass: 135.15 g/mol
Monoisotopic mass: 135.08595579

Names & identifiers

Preferred name: (4,4-Difluorocyclohexyl)amine
IUPAC: 4,4-difluorocyclohexan-1-amine
English name: 4,4-DIFLUOROCYCLOHEXANAMINE
Molecular formula: C6H11F2N
Molecular weight: 135.15

Names & synonyms

(4,4-difluorocyclohexyl)amineRefChem:401797966-180-64,4-Difluorocyclohexanamine458566-84-24,4-difluorocyclohexan-1-amine4,4-difluoro-cyclohexylamineCYCLOHEXANAMINE, 4,4-DIFLUORO-MFCD064099844,4-DIFLUOROCYCLOHEXYLAMINE4,4-difluorocyclohexyl amineSCHEMBL359571

Show more names

4,4-Difluorocyclohexamine,4,4-difluorocyclohexan-1-amine

4, 4-Diflu4, 4-Difluoro-cyclohexylamineSCHEMBL2406454CHEMBL4527203DTXSID40397244AKOS005145883PB20163SB19900

Database identifiers

CAS: 458566-84-2
PubChem CID: 3847030
DTXSID: DTXSID40397244
ChEMBL: CHEMBL4527203
EC Number: 966-180-6

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 93.2

Physicochemical properties

Boiling point: 141 ℃ · 141℃
Density: 1.08 · 1.08
Flash point: 40 ℃ · 40℃
storage temp.: 2 · Storage temp. 2-8°C
pka: 9.86 · 9.86±0.70(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C6H11F2N/c7-6(8)3-1-5(9)2-4-6/h5H,1-4,9H2
InChIKey: MQOFXVWAFFJFJH-UHFFFAOYSA-N
SMILES: C1(N)CCC(F)(F)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2921309990 · 2921309990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

hs_code: 2921309990
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H302
Precautionary statements: P264-P270-P301+P312-P330

Chemistry & industry

Suppliers50 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

Related reactions

33 records

New reaction record

HRID 93138As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 122160As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 194479As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 202462As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 533079As reactantuspto-grants-2014_10

HRID 600480As reactantuspto-grants-2011_03

HRID 696886As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 822443As reactantTest data from https://doi.org/10.1039/C8SC04228D

Linked notes

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