CAS 85118-05-4 3,4-Difluorobenzyl alcohol (HCID 522833)

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Basic information

CAS: 85118-05-4
Standard SMILES: OCc1ccc(F)c(F)c1
InChIKey: GNQLTCVBSGVGHC-UHFFFAOYSA-N
Molecular formula: C7H6F2O
Average molar mass: 144.12 g/mol
Monoisotopic mass: 144.03867125

Names & identifiers

Preferred name: 3,4-Difluorobenzyl alcohol
IUPAC: (3,4-difluorophenyl)methanol
English name: 3,4-Difluorobenzyl alcohol
Molecular formula: C7H6F2O
Molecular weight: 144.12

Names & synonyms

3,4-Difluorobenzyl alcohol85118-05-4DTXSID60234243EINECS 285-657-3RefChem:486036DTXCID60156734285-657-3(3,4-Difluorophenyl)methanolBenzenemethanol, 3,4-difluoro-MFCD00010628(3,4-difluoro-phenyl)-methanolSCHEMBL93021

Show more names

RARECHEM AL BD 02153,4-Difluorobenzyl a3-Difluorobenzylalcohol3,4-Difluorobenzenemethanol3,4-Difluorobenzylalcohol98%3,4-Difluorobenzyl alcohol,99%3,4-Difluorobenzyl alcohol 98%

(3,4-difluoro phenyl)methanol(3,4-Difluorophenyl)methanol #3,4-Difluorobenzyl alcohol, 99%CK2477AKOS000249584PS-8985D2415(3,4-difluorophenyl)methan-1-ol

Database identifiers

CAS: 85118-05-4
PubChem CID: 522833
DTXSID: DTXSID60234243
EC Number: 285-657-3
Nikkaji: J307.997J

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Physicochemical properties

Boiling point: 101.45 °C · 101.45°C (rough estimate)
Density: 1.262 g/mL · 1.262 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.49(lit.)
Flash point: 208 °F · 208 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 13 · 13+-.0.10(Predicted)
Specific Gravity: 1.262 · 1.262
color: Colorless to Red to Green
BRN: 9043426 · 9043426
InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
InChIKey: GNQLTCVBSGVGHC-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(F)C(F)=C1
CAS DataBase Reference: 85118 · 85118-05-4(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Benzenemethanol, 3,4-difluoro-(85118-05-4)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.