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Benzenemethanol, 4-hydroxy-α-(4-hydroxyphenyl)- structure
Benzenemethanol, 4-hydroxy-α-(4-hydroxyphenyl)- structure

Benzenemethanol, 4-hydroxy-α-(4-hydroxyphenyl)-

Iupac Name:(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CAS No.:404-86-4
Molecular Weight:305.41200
1. Names and Identifiers
1.1 Name
Benzenemethanol, 4-hydroxy-α-(4-hydroxyphenyl)-
1.2 CAS No.
404-86-4
1.3 CID
1548943
1.4 Molecular Formula
C7H3F12NaO4 (isomer)
1.5 Inchi
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
1.6 InChkey
YKPUWZUDDOIDPM-SOFGYWHQSA-N
1.7 Canonical Smiles
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
1.8 Isomers Smiles
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
2. Properties
3.1 Melting point
62-65°C(lit.)
3.1 Refractive index
1.5100 (estimate)
3.1 Precise Quality
305.19900
3.1 PSA
58.56000
3.1 logP
4.18050
3. Safety and Handling
4.1 Symbol
GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R25; R37/38; R41; R42/43
4.1 Safety Statements
S22-S26-S28-S36/39-S45
4.1 Packing Group
II
4.1 Hazard Class
6.1(a)
4.1 Hazard Declaration
H301-H315-H317-H319-H334-H335
4.1 RIDADR
UN 2811 6.1/PG 2
4.1 Caution Statement
P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
RA8530000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:305.41200g/mol
  • Molecular Formula:C7H3F12NaO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:305.19909372
  • Monoisotopic Mass:305.19909372
  • Complexity:341
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.6
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
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