CAS 14593-04-5 1-Propanol, 3-amino-3-phenyl- (HCID 203500)

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Basic information

CAS: 14593-04-5
Standard SMILES: NC(CCO)c1ccccc1
InChIKey: SEQXIQNPMQTBGN-UHFFFAOYSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: 1-Propanol, 3-amino-3-phenyl-
IUPAC: 3-amino-3-phenylpropan-1-ol
English name: 3-AMINO-3-PHENYL-1-PROPANOL
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

3-Amino-3-phenyl-1-propanolBRN 05096671-Propanol, 3-amino-3-phenyl-4-13-00-01919 (Beilstein Handbook Reference)RefChem:436268640-670-714593-04-53-amino-3-phenylpropan-1-ol3-Amino-3-phenyl-propan-1-olMFCD00801124BENZENEPROPANOL, GAMMA-AMINO-DL-ss-Phenylalaninol

Show more names

3-Amino-3-phenyLRARECHEM AK ML 0271DL-BETA-PHENYLALANINOLBenzenepropanol, g-aMino-Benzenepropanol, γ-amino-gamma-Aminobenzenepropanol3-PHENYL-DL-BETA-ALANINOL3-amino-3-phenyl-1-propano

3-amino-3-phenylpropanolSCHEMBL906234SCHEMBL1569932SCHEMBL6850297DTXSID109327221-Propanol, 3-amino-3-phenyl.SEQXIQNPMQTBGN-UHFFFAOYSA-NSBB017042

Database identifiers

CAS: 14593-04-5
PubChem CID: 203500
DTXSID: DTXSID10932722
EC Number: 640-670-7
Nikkaji: J1.806.370K

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 99.7

Physicochemical properties

Melting point: 70 · 70-77 °C
Boiling point: 134 °C/4mmHg · 134°C/4mmHg(lit.)
Density: 1.0406 · 1.0406 (rough estimate)
refractive index: 1.4755 · 1.4755 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: soluble in Methanol
pka: 14.9 · 14.90±0.10(Predicted)
form: Needles
color: White
InChIKey: SEQXIQNPMQTBGN-UHFFFAOYSA-N
CAS DataBase Reference: 14593 · 14593-04-5
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

rtecs: UA6903000
ridadr: 3259
hs_code: 29052900
risk_code: 34-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xn
safety_code: 45-36/37/39-26-39
hazard_class: 8
packing_group: Ⅲ
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501