CAS 72235-53-1 3,4-Difluorobenzylamine (HCID 123572)

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Basic information

CAS: 72235-53-1
Standard SMILES: NCc1ccc(F)c(F)c1
InChIKey: PHLZUDXEBCQHKM-UHFFFAOYSA-N
Molecular formula: C7H7F2N
Average molar mass: 143.13 g/mol
Monoisotopic mass: 143.05465566

Names & identifiers

Preferred name: 3,4-Difluorobenzylamine
IUPAC: (3,4-difluorophenyl)methanamine
English name: 3,4-Difluorobenzylamine
Molecular formula: C7H7F2N
Molecular weight: 143.13

Names & synonyms

3,4-Difluorobenzylamine72235-53-1EINECS 276-503-6DTXSID00222548RefChem:486038DTXCID30145039276-503-6(3,4-Difluorophenyl)methanamine3,4-difluorobenzyl amine1-(3,4-DIFLUOROPHENYL)METHANAMINEBenzenemethanamine, 3,4-difluoro-MFCD00010145

Show more names

RARECHEM AL BW 02983,4-Difluorobenzylam3,4-Difluorobenzylamine99%3,4-Difluorobenzylamine>3,4-Difluorobenzylamine 99%3,4-Difluorobenzylamine,97%3, 4-DIFLUOROBENZYLAMINE,98%3,4-Difluorobenzenemethanamine

(3,4-difluorophenyl)methylamine3,4-difluoro-benzylamine3,4-difluorobenzyl-amine(3,4-Difluorobenzyl)amineSCHEMBL1108233,4-Difluorobenzylamine, techSCHEMBL15478933,4-Difluorobenzylamine, 98%

Database identifiers

CAS: 72235-53-1
PubChem CID: 123572
DTXSID: DTXSID00222548
EC Number: 276-503-6
Nikkaji: J299.059H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Physicochemical properties

Boiling point: 179 °C · 179°C (rough estimate)
Density: 1.21 g/mL · 1.21 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.493(lit.)
Flash point: 175 °F · 175 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 8.75 · 8.75±0.10(Predicted)
form: Liquid
Specific Gravity: 1.21 · 1.210
color: Clear colorless to yellow
Sensitive: Air Sensitive
BRN: 6643539 · 6643539
InChI: InChI=1S/C7H7F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
InChIKey: PHLZUDXEBCQHKM-UHFFFAOYSA-N
SMILES: C1(CN)=CC=C(F)C(F)=C1
CAS DataBase Reference: 72235 · 72235-53-1(CAS DataBase Reference)
NIST Chemistry Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45-25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Applications

Uses3,4-Difluorobenzylamine has been used in the preparation of 2-[(5-chloro-2-methoxyphenyl)sulfonyl(2-fluoroallyl)amino]-N-(3,4-difluorobenzyl)-4-pentenamide.

General Description3,4-Difluorobenzylamine on condensation with glyoxal yields corresponding hexabenzyl substituted hexaazaisowurtzitanes.