3,4-Difluorobenzene-1,2-diamine

HCID 2736753

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Basic information

CAS: 153505-39-6
Standard SMILES: Nc1ccc(F)c(F)c1N
InChIKey: QILZDWMMWFCBPW-UHFFFAOYSA-N
Molecular formula: C6H6F2N2
Average molar mass: 144.12 g/mol
Monoisotopic mass: 144.04990452

Names & identifiers

Preferred name: 3,4-Difluorobenzene-1,2-diamine
IUPAC: 3,4-difluorobenzene-1,2-diamine
English name: 2,3-DIFLUORO-6-NITROANILINE
Molecular formula: C6H6F2N2
Molecular weight: 144.12

Names & synonyms

3,4-difluorobenzene-1,2-diamine153505-39-6DTXSID90371574RefChem:270924DTXCID50322608671-859-21,2-DIAMINO-3,4-DIFLUOROBENZENE5,6-Difluorobenzene-1,2-diamineMFCD001531281,2-Benzenediamine, 3,4-difluoro-3,4-DIFLUORO-1,2-PHENYLENEDIAMINESCHEMBL102594

Show more names

BUTTPARK 14\01-66BUTTPARK 15\01-971,2-Diamino-3,4-difluoro3-DIFLUORO-6-NITROANILINE2,3-Difluoro-6-nitroaniline98%3,4-Difluorophenylene-1,2-diamine

CHEMBL1650254QILZDWMMWFCBPW-UHFFFAOYSCHEMBL30636514QILZDWMMWFCBPW-UHFFFAOYSA-N1,2-diamino-3,4-difluoro-benzene3,4-difluoro-benzene-1,2-diamineSBB086331TD1216

Database identifiers

CAS: 153505-39-6
PubChem CID: 2736753
DTXSID: DTXSID90371574
ChEMBL: CHEMBL1650254
EC Number: 671-859-2

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 114.7 · 114.7-117.2°C
Boiling point: 258 ℃ · 258℃
Density: 1.407 · 1.407
Flash point: 114 ℃ · 114℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 3.2 · 3.20±0.10(Predicted)
Appearance: Light brown to black Solid
InChI: InChI=1S/C6H6F2N2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
InChIKey: QILZDWMMWFCBPW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(F)C(F)=C1N
CAS DataBase Reference: 153505 · 153505-39-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2921599090 · 2921599090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.