98-73-7

Name 4-tert-Butylbenzoic acid
CAS 98-73-7
EINECS(EC#) 202-696-3
Molecular Formula C11H14O2
MDL Number MFCD00002563
Molecular Weight 178.23
MOL File 98-73-7.mol
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Chemical Properties

Appearance WHITE TO YELLOW FLAKES
Melting point  162-165 °C(lit.)
Boiling point  280°C
bulk density 340kg/m3
density  1.045 g/cm3 (30°C)
vapor pressure  <0.01 hPa (20 °C)
refractive index  1.5201 (estimate)
Fp  180 °C
storage temp.  Store below +30°C.
solubility  12.6g/l
form  Solid
pka 4.38(at 25℃)
color  White to Off-White
PH 3.9 (H2O, 20℃)(saturated solution)
Water Solubility  0.07 g/L (20 ºC)
BRN  607545
Henry's Law Constant 3.5×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
Cosmetics Ingredients Functions PERFUMING
FRAGRANCE
InChI 1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey KDVYCTOWXSLNNI-UHFFFAOYSA-N
SMILES CC(C)(C)c1ccc(cc1)C(O)=O
LogP 3.4 at 21℃
CAS DataBase Reference 98-73-7(CAS DataBase Reference)
NIST Chemistry Reference Benzoic acid, p-tert-butyl-(98-73-7)
EPA Substance Registry System 98-73-7(EPA Substance)
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Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)Health Hazard (GHS08)
GHS07,GHS08
Signal word  Danger
Hazard statements  H302-H360F-H372-H412
Precautionary statements  P202-P260-P264-P273-P301+P312-P308+P313
Hazard Codes  Xn,N,T
Risk Statements 
R20/22:Harmful by inhalation and if swallowed .
R62:Possible risk of impaired fertility.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R48/20/21/22:Harmful: danger of serious damage to health by prolonged exposure through inhalation, and in contact with skin and if swallowed .
R24:Toxic in contact with skin.
Safety Statements 
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
RIDADR  UN 2811 6.1/PG 3
WGK Germany  3
RTECS  DG4708000
Autoignition Temperature >510 °C
TSCA  Yes
REACH Registrations Active
HazardClass  6.1
PackingGroup  III
HS Code  29163900
Storage Class 6.1D - Non-combustible acute toxic Cat.3
toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications Acute Tox. 4 Oral
Aquatic Chronic 3
Repr. 1B
STOT RE 1
Safety Profile
Moderately toxic by ingestion. Experimental reproductive effects. An irritant. Combustible when exposed to heat or flame. Incompatible with oxidzing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazardous Substances Data 98-73-7(Hazardous Substances Data)
Toxicity
LD50 orally in Rabbit: 473 - 735 mg/kg

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