Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 100g, 500g, 1000g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
100-21-0 / terephthalic acid
phthalic acid | 88-99-3 | 1,2-benzenedicarboxylic acid
Basic Information
CAS
100-21-0
Multi CAS
Yes
Molecular Formula
C8H6O4
Molecular Weight
166.130000
Exact Mass
166.026609
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
Synonyms
phthalic acid
88-99-3
1,2-benzenedicarboxylic acid
o-phthalic acid
benzene-1,2-dicarboxylic acid
Physical Properties
Melting Point
Sublimes (NTP, 1992)
427 °C (sealed tube)
> 300 °C
sublimes
Boiling Point
greater than 572 °F at 760 mmHg (sublimes without melting) (NTP, 1992)
>572 °F (sublimes)
Density
1.51 (NTP, 1992) - Denser than water; will sink
Specific gravity = 1.522 at 25 °C
Relative density (water = 1): 1.51
1.51
Physical Description
Terephthalic acid is a white powder. (NTP, 1992)
Pellets or Large Crystals; Liquid; Dry Powder
White solid; [Hawley] Odorless or a slight acetic acid odor; [CHEMINFO] Off-white powder;
Solid
WHITE CRYSTALLINE POWDER.
Appearance
Needles
White crystals or powder
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Store in detached units of noncombustible construction.
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.36
TPSA
74.6
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
2
Consensus LogP
1.34
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
Danger
GHS Hazard Statements
H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (17.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (15.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
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
P260, P261, P264, P264+P265, P270, P271, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P332+P317, P337+P317, P403+P233, P405, and P501
